@article{Freire2024c,

title = {Exploring topological transport in Pt2⁢HgSe3 nanoribbons: Insights for spintronic device integration},

author = {Rafael L. H. Freire and F. Crasto de Lima and Roberto H. Miwa and Adalberto Fazzio},

url = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.110.035111},

doi = {10.1103/physrevb.110.035111},

issn = {2469-9969},

year  = {2024},

date = {2024-07-00},

urldate = {2024-07-00},

journal = {Phys. Rev. B},

volume = {110},

number = {3},

publisher = {American Physical Society (APS)},

abstract = {The discovery of the quantum spin Hall effect led to the exploration of the electronic transport for spintronic devices. We theoretically investigated the electronic conductance in large-gap realistic quantum spin Hall system Pt2⁢HgSe3 nanoribbons. By an ab initio approach, we found that the edge states present a penetration depth of about 0.9 nm, much smaller than those predicted in other two-dimensional topological systems, thus, suggesting that Pt2⁢HgSe3 allows the exploitation of topological transport properties in narrow ribbons. Using nonequilibrium Green's function calculations, we have examined the electron conductivity upon the presence of Se↔Hg antistructure defects randomly distributed in the Pt2⁢HgSe3 scattering region. By considering scattering lengths up to 109 nm, we found localization lengths that can surpass micrometer sizes for narrow nanoribbons (<9 nm). These findings can contribute to further understanding the behavior of topological insulators under realistic conditions and their integration within electronic spintronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Freire2024,

title = {Substrate suppression of oxidation process in pnictogen monolayers},

author = {Rafael L. H. Freire and F. Crasto de Lima and Adalberto Fazzio},

url = {https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp03976e},

doi = {10.1039/d3cp03976e},

issn = {1463-9084},

year  = {2024},

date = {2024-03-20},

urldate = {2024-03-20},

journal = {Phys. Chem. Chem. Phys.},

volume = {26},

number = {12},

pages = {9149--9154},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {2D materials present an interesting platform for device designs. However, oxidation can drastically change the system's properties, which need to be accounted for. Through ab initio calculations, we investigated freestanding and SiC-supported As, Sb, and Bi mono-elemental layers. The oxidation process occurs through an O2 spin-state transition, accounted for within the Landau–Zener transition. Additionally, we have investigated the oxidation barriers and the role of spin–orbit coupling. Our calculations pointed out that the presence of SiC substrate reduces the oxidation time scale compared to a freestanding monolayer. We have extracted the energy barrier transition, compatible with our spin-transition analysis. Besides, spin–orbit coupling is relevant to the oxidation mechanisms and alters time scales. The energy barriers decrease as the pnictogen changes from As to Sb to Bi for the freestanding systems, while for SiC-supported, they increase across the pnictogen family. Our computed energy barriers confirm the enhanced robustness against oxidation for the SiC-supported systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Araújo2024,

title = {Design of spin-orbital texture in ferromagnetic/topological insulator interfaces},

author = {A. L. Araújo and F. Crasto de Lima and C. H. Lewenkopf and Adalberto Fazzio},

url = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.085142},

doi = {10.1103/physrevb.109.085142},

issn = {2469-9969},

year  = {2024},

date = {2024-02-00},

urldate = {2024-02-00},

journal = {Phys. Rev. B},

volume = {109},

number = {8},

publisher = {American Physical Society (APS)},

abstract = {Spin-orbital texture in topological insulators due to the spin locking with the electron momentum play an important role in spintronic phenomena that arise from the interplay between charge and spin degrees of freedom. We have explored interfaces between a ferromagnetic system (CrI3) and a topological insulator (Bi2⁢Se3) that allow the manipulation of spin-orbital texture. Within an ab initio approach we have extracted the spin-orbital-texture dependence of experimentally achievable interface designs. The presence of the ferromagnetic system introduces anisotropic transport of the electronic spin and charge. From a parametrized Hamiltonian model we capture the anisotropic backscattering behavior, showing its extension to other ferromagnetic/topological insulator interfaces. We verified that the van der Waals TI/MI interface is an excellent platform for controlling the spin degree of freedom arising from topological states, providing a rich family of unconventional spin-texture configurations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Fiuza2024,

title = {Visualization of electron beam-induced desintering of nanostructured ceramics at the atomic scale},

author = {Tanna E.R. Fiuza and Bruno Focassio and Jefferson Bettini and Gabriel R. Schleder and Murillo H.M. Rodrigues and João B. Souza Junior and Adalberto Fazzio and Rodrigo B. Capaz and Edson R. Leite},

url = {https://www.cell.com/cell-reports-physical-science/fulltext/S2666-3864(24)00053-5?uuid=uuid%3A942186e0-d1a7-47a8-a369-8f0461a918f5},

doi = {10.1016/j.xcrp.2024.101828},

issn = {2666-3864},

year  = {2024},

date = {2024-02-00},

urldate = {2024-02-00},

journal = {Cell Reports Physical Science},

volume = {5},

number = {2},

publisher = {Elsevier BV},

abstract = {Mass diffusion and local tensile stress associated with electron beam irradiation can favor the desintering process. Here, we report the electron beam-induced desintering of ZrO2 thin films at the atomic scale with unprecedented spatial resolution using high-resolution transmission electron microscopy (HRTEM). Our results confirm earlier works in which desintering is driven by tensile stress acting on the bridge if an external stimulus, such as irradiation, triggers atom mobility. Additionally, we find departures from classical microscopic descriptions: a very stable nanobridge is formed and evolves until rupture with a constant dihedral angle instead of a brittle rupture. An adapted model for desintering at the nanoscale is proposed using the experimental findings. This work provides insights that may improve the knowledge of the rupture of ceramic materials at the nano and atomic scales, contributing to a better knowledge of materials’ behavior.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Focassio2023,

title = {Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations},

author = {Bruno Focassio and Michelangelo Domina and Urvesh Patil and Adalberto Fazzio and Stefano Sanvito},

url = {https://www.nature.com/articles/s41524-023-01053-0},

doi = {10.1038/s41524-023-01053-0},

issn = {2057-3960},

year  = {2023},

date = {2023-12-00},

urldate = {2023-12-00},

journal = {npj Comput Mater},

volume = {9},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {Kohn–Sham density functional theory (KS-DFT) is a powerful method to obtain key materials’ properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To address this issue, machine learning (ML) models can be used as surrogates to find the ground-state charge density and reduce the computational overheads. We develop a grid-centred structural representation, based on Jacobi and Legendre polynomials combined with a linear regression, to accurately learn the converged DFT charge density. This integrates into a ML pipeline that can return any density-dependent observable, including energy and forces, at the quality of a converged DFT calculation, but at a fraction of the computational cost. Fast scanning of energy landscapes and producing starting densities for the DFT self-consistent cycle are among the applications of our scheme.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pezo2023,

title = {Electronic and spin transport in Bismuthene with magnetic impurities},

author = {Armando Pezo and Felipe Crasto de Lima and Adalberto Fazzio},

url = {https://www.sciencedirect.com/science/article/pii/S0038109823002958},

doi = {10.1016/j.ssc.2023.115358},

issn = {0038-1098},

year  = {2023},

date = {2023-12-00},

urldate = {2023-12-00},

journal = {Solid State Communications},

volume = {376},

publisher = {Elsevier BV},

abstract = {Topological insulators have remained as candidates for future electronic devices since their first experimental realization in the past decade. The existence of topologically protected edge states could be exploited to generate a robust platform and develop quantum computers. In this work we explore the role of magnetic impurities in the transport properties of topological insulators, in particular, we study the effect on the zigzag bismuthene nanoribbon edge states conductivity. By means of realistic 

 

 calculations we simulate the interaction between magnetic adatoms and topological insulators, furthermore, our main goal is to obtain the transport properties for large samples as it would be possible to localize edge states at large scales.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Florindo2023,

title = {Patterning edge-like defects and tuning defective areas on the basal plane of ultra-large MoS_{2} monolayers toward the hydrogen evolution reaction},

author = {Bianca Rocha Florindo and Leonardo H. Hasimoto and Nicolli de Freitas and Graziâni Candiotto and Erika Nascimento Lima and Cláudia de Lourenço and Ana B. S. de Araujo and Carlos Ospina and Jefferson Bettini and Edson R. Leite and Renato S. Lima and Adalberto Fazzio and Rodrigo B. Capaz and Murilo Santhiago},

url = {https://pubs.rsc.org/en/content/articlelanding/2012/pk/d3ta04225a/unauth},

doi = {10.1039/d3ta04225a},

issn = {2050-7496},

year  = {2023},

date = {2023-09-26},

urldate = {2023-09-26},

journal = {J. Mater. Chem. A},

volume = {11},

number = {37},

pages = {19890--19899},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {The catalytic sites of MoS2 monolayers towards hydrogen evolution are well known to be vacancies and edge-like defects. However, it is still very challenging to control the position, size, and defective areas on the basal plane of MoS2 monolayers by most of the defect-engineering routes. In this work, the fabrication of etched arrays on ultra-large supported and free-standing MoS2 monolayers using a focused ion beam (FIB) is reported for the first time. By tuning the Ga+ ion dose, it is possible to confine defects near the etched edges or spread them over ultra-large areas on the basal plane. The electrocatalytic activity of the arrays toward the hydrogen evolution reaction (HER) was measured by fabricating microelectrodes using a new method that preserves the catalytic sites. We demonstrate that the overpotential can be decreased up to 290 mV by assessing electrochemical activity only at the basal plane. High-resolution transmission electron microscopy images obtained on FIB patterned freestanding MoS2 monolayers reveal the presence of amorphous regions and X-ray photoelectron spectroscopy indicates sulfur excess in these regions. Density-functional theory calculations enable identification of catalytic defect sites. Our results demonstrate a new rational control of amorphous-crystalline surface boundaries and future insight for defect optimization in MoS2 monolayers.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Florindo2023b,

title = {Patterning edge-like defects and tuning defective areas on the basal plane of ultra-large MoS_{2} monolayers toward the hydrogen evolution reaction},

author = {Bianca Rocha Florindo and Leonardo H. Hasimoto and Nicolli de Freitas and Graziâni Candiotto and Erika Nascimento Lima and Cláudia de Lourenço and Ana B. S. de Araujo and Carlos Ospina and Jefferson Bettini and Edson R. Leite and Renato S. Lima and Adalberto Fazzio and Rodrigo B. Capaz and Murilo Santhiago},

url = {https://pubs.rsc.org/en/content/articlelanding/2012/pk/d3ta04225a/unauth},

doi = {10.1039/d3ta04225a},

issn = {2050-7496},

year  = {2023},

date = {2023-09-26},

urldate = {2023-09-26},

journal = {J. Mater. Chem. A},

volume = {11},

number = {37},

pages = {19890--19899},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {The catalytic sites of MoS2 monolayers towards hydrogen evolution are well known to be vacancies and edge-like defects. However, it is still very challenging to control the position, size, and defective areas on the basal plane of MoS2 monolayers by most of the defect-engineering routes. In this work, the fabrication of etched arrays on ultra-large supported and free-standing MoS2 monolayers using a focused ion beam (FIB) is reported for the first time. By tuning the Ga+ ion dose, it is possible to confine defects near the etched edges or spread them over ultra-large areas on the basal plane. The electrocatalytic activity of the arrays toward the hydrogen evolution reaction (HER) was measured by fabricating microelectrodes using a new method that preserves the catalytic sites. We demonstrate that the overpotential can be decreased up to 290 mV by assessing electrochemical activity only at the basal plane. High-resolution transmission electron microscopy images obtained on FIB patterned freestanding MoS2 monolayers reveal the presence of amorphous regions and X-ray photoelectron spectroscopy indicates sulfur excess in these regions. Density-functional theory calculations enable identification of catalytic defect sites. Our results demonstrate a new rational control of amorphous-crystalline surface boundaries and future insight for defect optimization in MoS2 monolayers.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{CrastodeLima2023,

title = {Topological insulating phase arising in transition metal dichalcogenide alloy},

author = {F Crasto de Lima and B Focassio and R H Miwa and Adalberto Fazzio},

url = {https://iopscience.iop.org/article/10.1088/2053-1583/acc670/meta},

doi = {10.1088/2053-1583/acc670},

issn = {2053-1583},

year  = {2023},

date = {2023-07-01},

urldate = {2023-07-01},

journal = {2D Mater.},

volume = {10},

number = {3},

publisher = {IOP Publishing},

abstract = {Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with a trivial bandgap, in contrast, its counterpart with 

 of Se atoms substituted by Hg, Pt2HgSe3 (jacutingaite, a naturally occurring mineral) is a 2D topological insulator with a large bandgap. Based on ab-initio calculations, we investigate the energetic stability, and the topological transition in Pt(HgxSe

)2 as a function of alloy concentration, and the distribution of Hg atoms embedded in the PtSe2 host. Our findings reveal the dependence of the topological phase with respect to the alloy concentration and robustness with respect to the distribution of Hg. Through a combination of our ab-initio results and a defect wave function percolation model, we estimate the random alloy concentration threshold for the topological transition to be only 

. Our results expand the possible search for non-trivial topological phases in random alloy systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Claro2023,

title = {From micro- to nano- and time-resolved x-ray computed tomography: Bio-based applications, synchrotron capabilities, and data-driven processing},

author = {Pedro I. C. Claro and Egon P. B. S. Borges and Gabriel R. Schleder and Nathaly L. Archilha and Allan Pinto and Murilo Carvalho and Carlos E. Driemeier and Adalberto Fazzio and Rubia F. Gouveia},

url = {https://pubs.aip.org/aip/apr/article/10/2/021302/2882607},

doi = {10.1063/5.0129324},

issn = {1931-9401},

year  = {2023},

date = {2023-06-01},

urldate = {2023-06-01},

volume = {10},

number = {2},

publisher = {AIP Publishing},

abstract = {X-ray computed microtomography (μCT) is an innovative and nondestructive versatile technique that has been used extensively to investigate bio-based systems in multiple application areas. Emerging progress in this field has brought countless studies using μCT characterization, revealing three-dimensional (3D) material structures and quantifying features such as defects, pores, secondary phases, filler dispersions, and internal interfaces. Recently, x-ray computed tomography (CT) beamlines coupled to synchrotron light sources have also enabled computed nanotomography (nCT) and four-dimensional (4D) characterization, allowing in situ, in vivo, and in operando characterization from the micro- to nanostructure. This increase in temporal and spatial resolutions produces a deluge of data to be processed, including real-time processing, to provide feedback during experiments. To overcome this issue, deep learning techniques have risen as a powerful tool that permits the automation of large amounts of data processing, availing the maximum beamline capabilities. In this context, this review outlines applications, synchrotron capabilities, and data-driven processing, focusing on the urgency of combining computational tools with experimental data. We bring a recent overview on this topic to researchers and professionals working not only in this and related areas but also to readers starting their contact with x-ray CT techniques and deep learning.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Claro2023b,

title = {From micro- to nano- and time-resolved x-ray computed tomography: Bio-based applications, synchrotron capabilities, and data-driven processing},

author = {Pedro I. C. Claro and Egon P. B. S. Borges and Gabriel R. Schleder and Nathaly L. Archilha and Allan Pinto and Murilo Carvalho and Carlos E. Driemeier and Adalberto Fazzio and Rubia F. Gouveia},

url = {https://pubs.aip.org/aip/apr/article/10/2/021302/2882607},

doi = {10.1063/5.0129324},

issn = {1931-9401},

year  = {2023},

date = {2023-06-01},

urldate = {2023-06-01},

volume = {10},

number = {2},

publisher = {AIP Publishing},

abstract = {X-ray computed microtomography (μCT) is an innovative and nondestructive versatile technique that has been used extensively to investigate bio-based systems in multiple application areas. Emerging progress in this field has brought countless studies using μCT characterization, revealing three-dimensional (3D) material structures and quantifying features such as defects, pores, secondary phases, filler dispersions, and internal interfaces. Recently, x-ray computed tomography (CT) beamlines coupled to synchrotron light sources have also enabled computed nanotomography (nCT) and four-dimensional (4D) characterization, allowing in situ, in vivo, and in operando characterization from the micro- to nanostructure. This increase in temporal and spatial resolutions produces a deluge of data to be processed, including real-time processing, to provide feedback during experiments. To overcome this issue, deep learning techniques have risen as a powerful tool that permits the automation of large amounts of data processing, availing the maximum beamline capabilities. In this context, this review outlines applications, synchrotron capabilities, and data-driven processing, focusing on the urgency of combining computational tools with experimental data. We bring a recent overview on this topic to researchers and professionals working not only in this and related areas but also to readers starting their contact with x-ray CT techniques and deep learning.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Okazaki2023,

title = {Uncovering the Structural Evolution of Arsenene on SiC Substrate},

author = {Anderson K. Okazaki and Rafael Furlan de Oliveira and Rafael Luiz Heleno Freire and Adalberto Fazzio and Felipe Crasto de Lima},

url = {https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c00938},

doi = {10.1021/acs.jpcc.3c00938},

issn = {1932-7455},

year  = {2023},

date = {2023-04-27},

urldate = {2023-04-27},

journal = {J. Phys. Chem. C},

volume = {127},

number = {16},

pages = {7894--7899},

publisher = {American Chemical Society (ACS)},

abstract = {Two-dimensional arsenic allotropes have been grown on metallic surfaces, while topological properties have been theoretically described on strained structures. Here, we experimentally grow arsenene by molecular beam epitaxy over the insulating SiC substrate. The arsenene presents a flat structure with a strain field that follows the SiC surface periodicity. Our ab initio simulations, based on the density functional theory, corroborate the experimental observation. The strained structure presents a new arsenene allotrope with a triangular structure, rather than the honeycomb previously predicted for other pnictogens. This strained structure presents a Peierls-like transition leading to an indirect gap semiconducting behavior.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Costa2023,

title = {Connecting Higher-Order Topology with the Orbital Hall Effect in Monolayers of Transition Metal Dichalcogenides},

author = {Marcio Costa and Bruno Focassio and Luis M. Canonico and Tarik P. Cysne and Gabriel R. Schleder and R. B. Muniz and Adalberto Fazzio and Tatiana G. Rappoport},

url = {https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.130.116204},

doi = {10.1103/physrevlett.130.116204},

issn = {1079-7114},

year  = {2023},

date = {2023-03-00},

urldate = {2023-03-00},

journal = {Phys. Rev. Lett.},

volume = {130},

number = {11},

publisher = {American Physical Society (APS)},

abstract = {Monolayers of transition metal dichalcogenides (TMDs) in the 2⁢𝐻 structural phase have been recently classified as higher-order topological insulators (HOTIs), protected by 𝐶3 rotation symmetry. In addition, theoretical calculations show an orbital Hall plateau in the insulating gap of TMDs, characterized by an orbital Chern number. We explore the correlation between these two phenomena in TMD monolayers in two structural phases: the noncentrosymmetric 2⁢𝐻 and the centrosymmetric 1⁢𝑇. Using density functional theory, we confirm the characteristics of 2⁢𝐻 TMDs and reveal that 1⁢𝑇 TMDs are identified by a ℤ4 topological invariant. As a result, when cut along appropriate directions, they host conducting edge states, which cross their bulk energy-band gaps and can transport orbital angular momentum. Our linear response calculations thus indicate that the HOTI phase is accompanied by an orbital Hall effect. Using general symmetry arguments, we establish a connection between the two phenomena with potential implications for orbitronics and spin orbitronics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silvestre2023,

title = {Nanoscale structural and electronic properties of cellulose/graphene interfaces},

author = {G. H. Silvestre and F. Crasto de Lima and J. S. Bernardes and Adalberto Fazzio and R. H. Miwa},

url = {https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04146d/unauth},

doi = {10.1039/d2cp04146d},

issn = {1463-9084},

year  = {2023},

date = {2023-01-04},

urldate = {2023-01-04},

journal = {Phys. Chem. Chem. Phys.},

volume = {25},

number = {2},

pages = {1161--1168},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural and electronic properties of a combined system, cellulose/functional element. In this work, we present a theoretical study of the nanocellulose/graphene interfaces (nCL/G) based on first-principles calculations. We find that the binding energies of both hydrophobic/G (nCLphob/G) and hydrophilic/G (nCLphil/G) interfaces are primarily dictated by the van der Waals interactions, and are comparable with those of their 2D interface counterparts. We verify that the energetic preference of nCLphob/G has been reinforced by the inclusion of an aqueous medium via an implicit solvation model. Further structural characterization was carried out using a set of simulations of the carbon K-edge X-ray absorption spectra to identify and distinguish the key absorption features of the nCLphob/G and nCLphil/G interfaces. The electronic structure calculations reveal that the linear energy bands of graphene lie in the band gap of the nCL sheet, while depletion/accumulation charge density regions are observed. We show that external agents, i.e., electric field and mechanical strain, allow for tunability of the Dirac cone and charge density at the interface. The control/maintenance of the Dirac cone states in nCL/G is an important feature for the development of electronic devices based on cellulosic platforms.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nascimento2022c,

title = {How lignin sticks to cellulose—insights from atomic force microscopy enhanced by machine-learning analysis and molecular dynamics simulations},

author = {Diego M. Nascimento and Felippe M. Colombari and Bruno Focassio and Gabriel R. Schleder and Carlos A. R. Costa and Cleyton A. Biffe and Liu Y. Ling and Rubia F. Gouveia and Mathias Strauss and George J. M. Rocha and Edson Leite and Adalberto Fazzio and Rodrigo B. Capaz and Carlos Driemeier and Juliana S. Bernardes},

url = {https://pubs.rsc.org/en/content/articlelanding/2022/nr/d2nr05541d/unauth},

doi = {10.1039/d2nr05541d},

issn = {2040-3372},

year  = {2022},

date = {2022-12-08},

urldate = {2022-12-08},

journal = {Nanoscale},

volume = {14},

number = {47},

pages = {17561--17570},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Elucidating cellulose–lignin interactions at the molecular and nanometric scales is an important research topic with impacts on several pathways of biomass valorization. Here, the interaction forces between a cellulosic substrate and lignin are investigated. Atomic force microscopy with lignin-coated tips is employed to probe the site-specific adhesion to a cellulose film in liquid water. Over seven thousand force-curves are analyzed by a machine-learning approach to cluster the experimental data into types of cellulose-tip interactions. The molecular mechanisms for distinct types of cellulose–lignin interactions are revealed by molecular dynamics simulations of lignin globules interacting with different cellulose Iβ crystal facets. This unique combination of experimental force-curves, data-driven analysis, and molecular simulations opens a new approach of investigation and updates the understanding of cellulose–lignin interactions at the nanoscale.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nascimento2022d,

title = {How lignin sticks to cellulose—insights from atomic force microscopy enhanced by machine-learning analysis and molecular dynamics simulations},

author = {Diego M. Nascimento and Felippe M. Colombari and Bruno Focassio and Gabriel R. Schleder and Carlos A. R. Costa and Cleyton A. Biffe and Liu Y. Ling and Rubia F. Gouveia and Mathias Strauss and George J. M. Rocha and Edson Leite and Adalberto Fazzio and Rodrigo B. Capaz and Carlos Driemeier and Juliana S. Bernardes},

url = {https://pubs.rsc.org/en/content/articlelanding/2022/nr/d2nr05541d/unauth},

doi = {10.1039/d2nr05541d},

issn = {2040-3372},

year  = {2022},

date = {2022-12-08},

urldate = {2022-12-08},

journal = {Nanoscale},

volume = {14},

number = {47},

pages = {17561--17570},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Elucidating cellulose–lignin interactions at the molecular and nanometric scales is an important research topic with impacts on several pathways of biomass valorization. Here, the interaction forces between a cellulosic substrate and lignin are investigated. Atomic force microscopy with lignin-coated tips is employed to probe the site-specific adhesion to a cellulose film in liquid water. Over seven thousand force-curves are analyzed by a machine-learning approach to cluster the experimental data into types of cellulose-tip interactions. The molecular mechanisms for distinct types of cellulose–lignin interactions are revealed by molecular dynamics simulations of lignin globules interacting with different cellulose Iβ crystal facets. This unique combination of experimental force-curves, data-driven analysis, and molecular simulations opens a new approach of investigation and updates the understanding of cellulose–lignin interactions at the nanoscale.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{dePaiva2022,

title = {Unveiling electrical anisotropy of hierarchical pyrolytic biocarbons from wood cellulose},

author = {Marcus Vinicius de Paiva and Jefferson Bettini and Felippe Mariano Colombari and Adalberto Fazzio and Mathias Strauss},

url = {https://link.springer.com/article/10.1007/s10853-022-08033-7},

doi = {10.1007/s10853-022-08033-7},

issn = {1573-4803},

year  = {2022},

date = {2022-12-00},

urldate = {2022-12-00},

journal = {J Mater Sci},

volume = {57},

number = {48},

pages = {21980--21995},

publisher = {Springer Science and Business Media LLC},

abstract = {Hierarchical organization and structuring in multi-scale of natural materials and their derived products tune their mechanical behavior, chemical resistance, transport of fluids, heat and charges, among other characteristics explored for diverse human technological needs. Biocarbons obtained through pyrolysis of woody biomasses have found application in environmental and agricultural technologies, and more recently on electrical and electrochemical devices. By means of an integrated approach of advanced experimental and computational techniques, this work has stepped further on the fundamental knowledge to unveil the influence of wood cellulose hierarchical structuring on the structural, chemical, and electrical properties of the formed pyrolytic carbonaceous materials at multi-scale. It was not solely found that pyrolysis temperatures increase improves biocarbons graphitization degree and their electrical conductivity, but also that formed graphitic carbons have a preferential crystallographic orientation. The latter is induced by the pristine cellulose fibers organization in wood which resulted in electrical conductivity anisotropy up to three times. The formation of nanopores takes part at higher pyrolysis temperatures due to carbonaceous material backbone degradation preventing increase in the electrical conductivity by graphitization and diminishing the electrical conductivity anisotropy as electrons paths lengths get more similar.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nascimento2022e,

title = {High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds},

author = {Gabriel M. Nascimento and Elton Ogoshi and Adalberto Fazzio and Carlos Mera Acosta and Gustavo M. Dalpian},

url = {https://www.nature.com/articles/s41597-022-01292-8},

doi = {10.1038/s41597-022-01292-8},

issn = {2052-4463},

year  = {2022},

date = {2022-12-00},

urldate = {2022-12-00},

journal = {Sci Data},

volume = {9},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow for materials design integrating an inverse design approach and a Bayesian inference optimization. We use the prediction of SS prototypes for spintronic applications as an illustrative example of the proposed workflow. The prediction process starts with the establishment of the design principles (the physical mechanism behind the target properties), that are used as filters for materials screening, and followed by density functional theory (DFT) calculations. Applying this process to the C2DB database, we identify and classify 358 2D materials according to SS type at the valence and/or conduction bands. The Bayesian optimization captures trends that are used for the rationalized design of 2D materials with the ideal conditions of band gap and SS for potential spintronics applications. Our workflow can be applied to any other material property.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nascimento2022,

title = {How lignin sticks to cellulose—insights from atomic force microscopy enhanced by machine-learning analysis and molecular dynamics simulations},

author = {Diego M. Nascimento and Felippe M. Colombari and Bruno Focassio and Gabriel R. Schleder and Carlos A. R. Costa and Cleyton A. Biffe and Liu Y. Ling and Rubia F. Gouveia and Mathias Strauss and George J. M. Rocha and Edson Leite and Adalberto Fazzio and Rodrigo B. Capaz and Carlos Driemeier and Juliana S. Bernardes},

url = {https://pubs.rsc.org/en/content/articlelanding/2022/nr/d2nr05541d/unauth},

doi = {10.1039/d2nr05541d},

issn = {2040-3372},

year  = {2022},

date = {2022-11-01},

urldate = {2022-12-08},

journal = {Nanoscale},

volume = {14},

number = {47},

pages = {17561--17570},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Elucidating cellulose–lignin interactions at the molecular and nanometric scales is an important research topic with impacts on several pathways of biomass valorization. Here, the interaction forces between a cellulosic substrate and lignin are investigated. Atomic force microscopy with lignin-coated tips is employed to probe the site-specific adhesion to a cellulose film in liquid water. Over seven thousand force-curves are analyzed by a machine-learning approach to cluster the experimental data into types of cellulose-tip interactions. The molecular mechanisms for distinct types of cellulose–lignin interactions are revealed by molecular dynamics simulations of lignin globules interacting with different cellulose Iβ crystal facets. This unique combination of experimental force-curves, data-driven analysis, and molecular simulations opens a new approach of investigation and updates the understanding of cellulose–lignin interactions at the nanoscale.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nascimento2022b,

title = {Author Correction: High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds},

author = {Gabriel M. Nascimento and Elton Ogoshi and Adalberto Fazzio and Carlos Mera Acosta and Gustavo M. Dalpian},

url = {https://www.nature.com/articles/s41597-022-01292-8},

doi = {10.1038/s41597-022-01641-7},

issn = {2052-4463},

year  = {2022},

date = {2022-08-19},

urldate = {2022-12-00},

journal = {Sci Data},

volume = {9},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow for materials design integrating an inverse design approach and a Bayesian inference optimization. We use the prediction of SS prototypes for spintronic applications as an illustrative example of the proposed workflow. The prediction process starts with the establishment of the design principles (the physical mechanism behind the target properties), that are used as filters for materials screening, and followed by density functional theory (DFT) calculations. Applying this process to the C2DB database, we identify and classify 358 2D materials according to SS type at the valence and/or conduction bands. The Bayesian optimization captures trends that are used for the rationalized design of 2D materials with the ideal conditions of band gap and SS for potential spintronics applications. Our workflow can be applied to any other material property.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Freire2022b,

title = {Vacancy localization effects on <mml:math xmlns:mml=},

author = {Rafael L. H. Freire and Felipe Crasto de Lima and Adalberto Fazzio},

url = {https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.084002},

doi = {10.1103/physrevmaterials.6.084002},

issn = {2475-9953},

year  = {2022},

date = {2022-08-00},

urldate = {2022-08-00},

journal = {Phys. Rev. Materials},

volume = {6},

number = {8},

publisher = {American Physical Society (APS)},

abstract = {Two-dimensional transition-metal dichalcogenide (MX2) vacancy formation energetics are extensively investigated. Within an ab initio approach, we study the MX2 systems, with M = Mo, W, Ni, Pd, and Pt, and X = S, Se, and Te. Here we classify that chalcogen vacancies are always energetically favorable over the transition-metal ones. However, for late transition metals Pd 4⁢𝑑, and Pt 5⁢𝑑 the metal vacancies are experimentally achievable, bringing up localized magnetic moments within the semiconducting matrix. By quantifying the localization of the chalcogen vacancy states we show that it rules the intra- and intervacancy interactions that establish both the number of vacancy states neatly lying within the semiconducting gap, as well as its electronic dispersion and spin-orbit coupling splitting. Combining different vacancies and phase variability 1⁢𝑇 and 1⁢𝐻 of the explored systems allows us to construct a guiding picture of the vacancy state localization.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Freire2022,

title = {Role of Functional Thiolated Molecules on the Enhanced Electronic Transport of Interconnected MoS_{2} Nanostructures},

author = {Rafael L. H. Freire and Felipe Crasto de Lima and Rafael Furlan de Oliveira and Rodrigo B. Capaz and Adalberto Fazzio},

url = {https://pubs.acs.org/doi/full/10.1021/acs.jpcc.2c02156},

doi = {10.1021/acs.jpcc.2c02156},

issn = {1932-7455},

year  = {2022},

date = {2022-07-28},

urldate = {2022-07-28},

journal = {J. Phys. Chem. C},

volume = {126},

number = {29},

pages = {12159--12167},

publisher = {American Chemical Society (ACS)},

abstract = {Molecular linkers have emerged as an effective strategy to improve electronic transport properties on solution-processed layered materials via defect functionalization. However, a detailed discussion on the microscopic mechanisms behind the beneficial effects of functionalization is still missing. Here, by first-principles calculations based on density functional theory we investigate the effects on the electronic properties of interconnected MoS2 model flakes systems upon functionalization with different thiol molecule linkers, namely thiophenol, 1,4-benzenedithiol, 1,2-ethanedithiol, and 1,3-propanedithiol. The bonding of benzene- and ethane-dithiol bridging the adjacent armchair MoS2 nanoflakes leads to electronic states just above or at the Fermi level, thus forming a molecular channel for electronic transport between flakes. Here, we show that the molecular linker reduces the potential barrier for thermally activated hopping between neighboring flakes, improving the conductivity as verified in experiments. The comprehension of such mechanisms helps in future developments of solution-processed layered materials for use on 2D electronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Focassio2022,

title = {Stability and Rupture of an Ultrathin Ionic Wire},

author = {Bruno Focassio and Tanna E. R. Fiuza and Jefferson Bettini and Gabriel R. Schleder and Murillo H. M. Rodrigues and João B. Souza Junior and Edson R. Leite and Adalberto Fazzio and Rodrigo B. Capaz},

url = {https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.129.046101},

doi = {10.1103/physrevlett.129.046101},

issn = {1079-7114},

year  = {2022},

date = {2022-07-00},

urldate = {2022-07-00},

journal = {Phys. Rev. Lett.},

volume = {129},

number = {4},

publisher = {American Physical Society (APS)},

abstract = {Using a combination of in situ high-resolution transmission electron microscopy and density functional theory, we report the formation and rupture of ZrO2 atomic ionic wires. Near rupture, under tensile stress, the system favors the spontaneous formation of oxygen vacancies, a critical step in the formation of the monatomic bridge. In this length scale, vacancies provide ductilelike behavior, an unexpected mechanical behavior for ionic systems. Our results add an ionic compound to the very selective list of materials that can form monatomic wires and they contribute to the fundamental understanding of the mechanical properties of ceramic materials at the nanoscale.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Martinez2022,

title = {Daphnia magna and mixture toxicity with nanomaterials – Current status and perspectives in data-driven risk prediction},

author = {Diego Stéfani T. Martinez and Laura-Jayne A. Ellis and Gabriela H. Da Silva and Romana Petry and Aline M.Z. Medeiros and Hossein Hayat Davoudi and Anastasios G. Papadiamantis and Adalberto Fazzio and Antreas Afantitis and Georgia Melagraki and Iseult Lynch},

url = {https://www.sciencedirect.com/science/article/pii/S1748013222000573},

doi = {10.1016/j.nantod.2022.101430},

issn = {1748-0132},

year  = {2022},

date = {2022-04-00},

urldate = {2022-04-00},

journal = {Nano Today},

volume = {43},

publisher = {Elsevier BV},

abstract = {The aquatic ecosystem is the final destination of most industrial residues and agrochemicals resulting in organisms being exposed to a complex mixture of contaminants. Nanomaterials (NMs) are being increasingly applied in many technologies and industrial sectors, so there is an increasing concern about the negative impacts of NMs in the environment after their interaction with co-contaminants. Consequently, mixture toxicology has been gaining attention in nanotoxicology recently. Usually, mixture toxicity or combined toxicity is estimated from the individual effects of the chemicals using the mathematical models of concentration addition (CA) or independent action (IA), however these models do not account for metabolic interactions between the chemicals, when they act in related metabolic pathways and molecular targets. As NMs unique physico-chemical properties make them highly reactive with a high surface area for adsorption, those models may not realistically estimate the toxicological effects of mixtures containing NMs. The co-exposition of NMs and other environmental contaminants (e.g., organic pollutants and heavy metals) may cause different mixture effects such as addition, synergism, antagonism, or even other complicated responses, including altered toxicokinetics/toxicodynamics, which vary according to the individual components properties, environmental exposure conditions, and the biological system. Therefore, the large number of factors that may influence the toxicity of a NM and contaminant mixture makes NMs mixture risk assessment a complex task. Daphnia magna are one of the most commonly used model species in nanotoxicology, including in mixture studies. It’s advantages include short generation time, small body sizes, ability to produce large populations rapidly, coupled with its completely mapped genome which allows the use of a multitude of omics techniques to understand the stress responses of daphnids to NMs and chemicals. Here, we analyse the toxicological effects of NMs and contaminant mixtures using Daphnia as a model organism, and discuss future perspectives for NMs-mixtures risk assessment focusing on harmonization of methodologies and application of data-driven science in mixture ecotoxicology.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Petry2022,

title = {Machine Learning of Microscopic Ingredients for Graphene Oxide/Cellulose Interaction},

author = {Romana Petry and Gustavo H. Silvestre and Bruno Focassio and Felipe Crasto de Lima and Roberto H. Miwa and Adalberto Fazzio},

url = {https://pubs.acs.org/doi/full/10.1021/acs.langmuir.1c02780},

doi = {10.1021/acs.langmuir.1c02780},

issn = {1520-5827},

year  = {2022},

date = {2022-01-25},

urldate = {2022-01-25},

journal = {Langmuir},

volume = {38},

number = {3},

pages = {1124--1130},

publisher = {American Chemical Society (ACS)},

abstract = {Understanding the role of microscopic attributes in nanocomposites allows one to control and, therefore, accelerate experimental system designs. In this work, we extracted the relevant parameters controlling the graphene oxide binding strength to cellulose by combining first-principles calculations and machine learning algorithms. We were able to classify the systems among two classes with higher and lower binding energies, which are well defined based on the isolated graphene oxide features. Using theoretical X-ray photoelectron spectroscopy analysis, we show the extraction of these relevant features. In addition, we demonstrate the possibility of refined control within a machine learning regression between the binding energy values and the system’s characteristics. Our work presents a guiding map to control graphene oxide/cellulose interaction.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Focassio2021b,

title = {Amorphous Bi2⁢Se3 structural, electronic, and topological nature from first principles},

author = {Bruno Focassio and Gabriel R. Schleder and Felipe Crasto de Lima and Caio Lewenkopf and Adalberto Fazzio},

url = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.214206},

doi = {10.1103/physrevb.104.214206},

issn = {2469-9969},

year  = {2021},

date = {2021-12-00},

urldate = {2021-12-00},

journal = {Phys. Rev. B},

volume = {104},

number = {21},

publisher = {American Physical Society (APS)},

abstract = {Crystalline Bi2⁢Se3 is one of the most explored three-dimensional (3D) topological insulators with a 0.3eV energy gap making it promising for applications. Its amorphous counterpart could bring to light new possibilities for large scale synthesis and applications. Using ab initio molecular dynamics simulations, we have studied realistic amorphous Bi2⁢Se3 phases generated by different processes of melting, quenching, and annealing. Extensive structural and electronic characterizations show that the melting process induces an energy gap decrease ruled by growth of the defective local environments. This behavior dictates a weak stability of the topological phase to disorder, characterized by the spin Bott index. Interestingly, we identify the occurrence of topologically trivial surface states in amorphous Bi2⁢Se3 that show a strong resemblance to standard helical topological states. Our results and methods advance the search of topological phases in 3D amorphous solids.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{CrastodeLima2021,

title = {At the Verge of Topology: Vacancy-Driven Quantum Spin Hall in Trivial Insulators},

author = {Felipe Crasto de Lima and Adalberto Fazzio},

url = {https://pubs.acs.org/doi/full/10.1021/acs.nanolett.1c02458},

doi = {10.1021/acs.nanolett.1c02458},

issn = {1530-6992},

year  = {2021},

date = {2021-11-24},

urldate = {2021-11-24},

journal = {Nano Lett.},

volume = {21},

number = {22},

pages = {9398--9402},

publisher = {American Chemical Society (ACS)},

abstract = {Vacancies in materials structure─lowering its atomic density─take the system closer to the atomic limit, to which all systems are topologically trivial. Here we show a mechanism of mediated interaction between vacancies inducing a topologically nontrivial phase. Within an ab initio approach we explore topological transition dependence with the vacancy density in transition metal dichalcogenides. As a case of study, we focus on the PtSe2, for which the pristine form is a trivial semiconductor with an energy gap of 1.2 eV. The vacancies states lead to a large topological gap of 180 meV within the pristine system gap. We derive an effective model describing this topological phase in other transition metal dichalcogenide systems. The mechanism driving the topological phase allows the construction of backscattering protected metallic channels embedded in a semiconducting host.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pezo2021,

title = {Manipulation of spin transport in graphene/transition metal dichalcogenide heterobilayers upon twisting},

author = {Armando Pezo and Zeila Zanolli and Nils Wittemeier and Pablo Ordejón and Adalberto Fazzio and Stephan Roche and Jose H Garcia},

url = {https://iopscience.iop.org/article/10.1088/2053-1583/ac3378/meta},

doi = {10.1088/2053-1583/ac3378},

issn = {2053-1583},

year  = {2021},

date = {2021-11-12},

urldate = {2022-01-01},

journal = {2D Mater.},

volume = {9},

number = {1},

publisher = {IOP Publishing},

abstract = {Proximity effects between layered materials trigger a plethora of novel and exotic quantum transport phenomena. Besides, the capability to modulate the nature and strength of proximity effects by changing crystalline and interfacial symmetries offers a vast playground to optimize physical properties of relevance for innovative applications. In this work, we use large-scale first principles calculations to demonstrate that strain and twist-angle strongly vary the spin–orbit coupling (SOC) in graphene/transition metal dichalcogenide heterobilayers. Such a change results in a modulation of the spin relaxation times by up to two orders of magnitude. Additionally, the relative strengths of valley-Zeeman and Rashba SOC can be tailored upon twisting, which can turn the system into an ideal Dirac–Rashba regime or generate transitions between topological states of matter. These results shed new light on the debated variability of SOC and clarify how lattice deformations can be used as a knob to control spin transport. Our outcomes also suggest complex spin transport in polycrystalline materials, due to the random variation of grain orientation, which could reflect in large spatial fluctuations of SOC fields.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GIORDANO2021119072,

title = {Distilling small volumes of crude oil},

author = {Gabriela F. Giordano and Luis C. S. Vieira and Alexandre O. Gomes and Rogério M. Carvalho and Lauro T. Kubota and Adalberto Fazzio and Gabriel R. Schleder and Angelo L. Gobbi and Renato S. Lima},

url = {https://www.sciencedirect.com/science/article/pii/S0016236120320688},

doi = {https://doi.org/10.1016/j.fuel.2020.119072},

issn = {0016-2361},

year  = {2021},

date = {2021-09-15},

urldate = {2021-01-01},

journal = {Fuel},

volume = {285},

pages = {119072},

abstract = {We address for the first time a platform able to distil small volume of crude oil, providing the generation of oil fractions for succeeding composition analysis and accurate quantification of significant derivatives, i.e., naphtha, kerosene, and diesel, through true boiling point (TBP) curves and machine learning. While conventional systems are slow (2 to 3 days), sample-consuming (1 to 30 L), and require expensive equipment, simple and low-cost components such as thermocouples, fractionation column, external resistance on column region, and condenser were herein integrated into a glass piece to distillate 2 mL of oil in 6.7 h. In addition to assuring fractional distillation, a wire rope-packed column allowed the addition of samples without contaminating the inner glass walls. Systematic temperature programs were applied to oil and column, whereas the temperatures on the top of column were monitored to obtain TBP curves. The accuracy associated with the determination of oil derivatives was remarkably improved with the aid of a simple machine learning-modeled equation. By enabling diverse tasks such as definition of the type of petroleum, its market value, royalties, well throughput, and logistics for fuel transport, storage, and distribution, our distiller holds great potential for the petrochemical industry, in special during the drilling and prospecting of new exploratory wells when only small volumes of crude oil are commonly available. This platform also provides faster and safer analyses bearing lower energy demand and waste generation.},

keywords = {Fractional distillation, Oil derivatives, Sample preparation, True boiling point curve},

pubstate = {published},

tppubtype = {article}

}

@article{Schleder2021b,

title = {Machine learning for materials discovery: Two-dimensional topological insulators},

author = {Gabriel R. Schleder and Bruno Focassio and Adalberto Fazzio},

url = {https://pubs.aip.org/aip/apr/article-abstract/8/3/031409/998858/Machine-learning-for-materials-discovery-Two?redirectedFrom=fulltext},

doi = {10.1063/5.0055035},

issn = {1931-9401},

year  = {2021},

date = {2021-09-01},

urldate = {2021-09-01},

volume = {8},

number = {3},

publisher = {AIP Publishing},

abstract = {One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense materials space, consisting of simultaneously the atomic, compositional, and structural spaces. Topological insulators, presenting symmetry-protected metallic edge states, are a promising class of materials for different applications. However, further development is limited by the scarcity of viable candidates. Here we present and discuss machine learning–accelerated strategies for searching the materials space for two-dimensional topological materials. We show the importance of detailed investigations of each machine learning component, leading to different results. Using recently created databases containing thousands of ab initio calculations of 2D materials, we train machine learning models capable of determining the electronic topology of materials, with an accuracy of over 90%. We can then generate and screen thousands of novel materials, efficiently predicting their topological character without the need for a priori structural knowledge. We discover 56 non-trivial materials, of which 17 are novel insulating candidates for further investigation, for which we corroborate their topological properties with density functional theory calculations. This strategy is 10× more efficient than the trial-and-error approach while a few orders of magnitude faster and is a proof of concept for guiding improved materials discovery search strategies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Albano2021,

title = {Room‐Temperature Negative Differential Resistance in Surface‐Supported Metal‐Organic Framework Vertical Heterojunctions},

author = {Luiz G. S. Albano and Davi H. S. de Camargo and Gabriel R. Schleder and Samantha G. Deeke and Tatiana P. Vello and Leirson D. Palermo and Cátia C. Corrêa and Adalberto Fazzio and Christof Wöll and Carlos C. B. Bufon},

url = {https://onlinelibrary.wiley.com/doi/full/10.1002/smll.202101475},

doi = {10.1002/smll.202101475},

issn = {1613-6829},

year  = {2021},

date = {2021-09-00},

urldate = {2021-09-00},

journal = {Small},

volume = {17},

number = {35},

publisher = {Wiley},

abstract = {The advances of surface-supported metal-organic framework (SURMOF) thin-film synthesis have provided a novel strategy for effectively integrating metal-organic framework (MOF) structures into electronic devices. The considerable potential of SURMOFs for electronics results from their low cost, high versatility, and good mechanical flexibility. Here, the first observation of room-temperature negative differential resistance (NDR) in SURMOF vertical heterojunctions is reported. By employing the rolled-up nanomembrane approach, highly porous sub-15 nm thick HKUST-1 films are integrated into a functional device. The NDR is tailored by precisely controlling the relative humidity (RH) around the device and the applied electric field. The peak-to-valley current ratio (PVCR) of about two is obtained for low voltages (<2 V). A transition from a metastable state to a field emission-like tunneling is responsible for the NDR effect. The results are interpreted through band diagram analysis, density functional theory (DFT) calculations, and ab initio molecular dynamics simulations for quasisaturated water conditions. Furthermore, a low-voltage ternary inverter as a multivalued logic (MVL) application is demonstrated. These findings point out new advances in employing unprecedented physical effects in SURMOF heterojunctions, projecting these hybrid structures toward the future generation of scalable functional devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Petry2021,

title = {Conformational analysis of tannic acid: Environment effects in electronic and reactivity properties},

author = {Romana Petry and Bruno Focassio and Gabriel R. Schleder and Diego Stéfani T. Martinez and Adalberto Fazzio},

url = {https://pubs.aip.org/aip/jcp/article-abstract/154/22/224102/313391/Conformational-analysis-of-tannic-acid-Environment?redirectedFrom=fulltext},

doi = {10.1063/5.0045968},

issn = {1089-7690},

year  = {2021},

date = {2021-06-14},

urldate = {2021-06-14},

volume = {154},

number = {22},

publisher = {AIP Publishing},

abstract = {Polyphenols are natural molecules of crucial importance in many applications, of which tannic acid (TA) is one of the most abundant and established. Most high-value applications require precise control of TA interactions with the system of interest. However, the molecular structure of TA is still not comprehended at the atomic level, of which all electronic and reactivity properties depend. Here, we combine an enhanced sampling global optimization method with density functional theory (DFT)-based calculations to explore the conformational space of TA assisted by unsupervised machine learning visualization and then investigate its lowest energy conformers. We study the external environment’s effect on the TA structure and properties. We find that vacuum favors compact structures by stabilizing peripheral atoms’ weak interactions, while in water, the molecule adopts more open conformations. The frontier molecular orbitals of the conformers with the lowest harmonic vibrational free energy have a HOMO–LUMO energy gap of 2.21 (3.27) eV, increasing to 2.82 (3.88) eV in water, at the DFT generalized gradient approximation (and hybrid) level of theory. Structural differences also change the distribution of potential reactive sites. We establish the fundamental importance of accurate structural consideration in determining TA and related polyphenol interactions in relevant technological applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DaSilva2021,

title = {Recent Advances in Immunosafety and Nanoinformatics of Two-Dimensional Materials Applied to Nano-imaging},

author = {Gabriela H. Da Silva and Lidiane S. Franqui and Romana Petry and Marcella T. Maia and Leandro C. Fonseca and Adalberto Fazzio and Oswaldo L. Alves and Diego Stéfani T. Martinez},

url = {https://www.frontiersin.org/journals/immunology/articles/10.3389/fimmu.2021.689519/full},

doi = {10.3389/fimmu.2021.689519},

issn = {1664-3224},

year  = {2021},

date = {2021-06-03},

urldate = {2021-06-03},

journal = {Front. Immunol.},

volume = {12},

publisher = {Frontiers Media SA},

abstract = {Two-dimensional (2D) materials have emerged as an important class of nanomaterials for technological innovation due to their remarkable physicochemical properties, including sheet-like morphology and minimal thickness, high surface area, tuneable chemical composition, and surface functionalization. These materials are being proposed for new applications in energy, health, and the environment; these are all strategic society sectors toward sustainable development. Specifically, 2D materials for nano-imaging have shown exciting opportunities in in vitro and in vivo models, providing novel molecular imaging techniques such as computed tomography, magnetic resonance imaging, fluorescence and luminescence optical imaging and others. Therefore, given the growing interest in 2D materials, it is mandatory to evaluate their impact on the immune system in a broader sense, because it is responsible for detecting and eliminating foreign agents in living organisms. This mini-review presents an overview on the frontier of research involving 2D materials applications, nano-imaging and their immunosafety aspects. Finally, we highlight the importance of nanoinformatics approaches and computational modeling for a deeper understanding of the links between nanomaterial physicochemical properties and biological responses (immunotoxicity/biocompatibility) towards enabling immunosafety-by-design 2D materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{deLima2021,

title = {Unveiling the dopant segregation effect at hematite interfaces},

author = {Felipe C. de Lima and Gabriel R. Schleder and João B. Souza Junior and Flavio L. Souza and Fabrício B. Destro and Roberto H. Miwa and Edson R. Leite and Adalberto Fazzio},

url = {https://pubs.aip.org/aip/apl/article-abstract/118/20/201602/40343/Unveiling-the-dopant-segregation-effect-at?redirectedFrom=fulltext},

doi = {10.1063/5.0049914},

issn = {1077-3118},

year  = {2021},

date = {2021-05-17},

urldate = {2021-05-17},

volume = {118},

number = {20},

publisher = {AIP Publishing},

abstract = {Understanding the effects of atomic structure modification in hematite photoanodes is essential for the rational design of high-efficiency functionalizations. Recently, it was found that interface modification with Sn/Sb segregates considerably increases hematite photocatalytic efficiency. However, the understanding of the different electronic effects of these modifications at the atomic level is still lacking. This Letter describes the segregation effects of two different dopants–Sn and Sb–on both the solid–solid (grain boundaries) and solid–liquid interfaces (surfaces) of hematite. Within an ab initio approach, we quantitatively extract the potential barrier reduction on polycrystalline interfaces due to the dopant, which causes an increase in the inter-grain electron transport. Concomitantly, the dopants' segregation on hematite surfaces results in a decrease in the oxygen vacancy formation energy. Such vacancies lead to the experimentally observed rise of the flatband potential. The comprehension of the electronic effects of dopants on both types of interfaces explains the experimental peak efficiency of interface-modified hematite with dopant segregates, also enabling the control and design of interfaces for different higher-efficiency applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{deLima2021b,

title = {Unveiling the dopant segregation effect at hematite interfaces},

author = {Felipe C. de Lima and Gabriel R. Schleder and João B. Souza Junior and Flavio L. Souza and Fabrício B. Destro and Roberto H. Miwa and Edson R. Leite and Adalberto Fazzio},

url = {https://pubs.aip.org/aip/apl/article-abstract/118/20/201602/40343/Unveiling-the-dopant-segregation-effect-at?redirectedFrom=fulltext},

doi = {10.1063/5.0049914},

issn = {1077-3118},

year  = {2021},

date = {2021-05-17},

urldate = {2021-05-17},

volume = {118},

number = {20},

publisher = {AIP Publishing},

abstract = {Understanding the effects of atomic structure modification in hematite photoanodes is essential for the rational design of high-efficiency functionalizations. Recently, it was found that interface modification with Sn/Sb segregates considerably increases hematite photocatalytic efficiency. However, the understanding of the different electronic effects of these modifications at the atomic level is still lacking. This Letter describes the segregation effects of two different dopants–Sn and Sb–on both the solid–solid (grain boundaries) and solid–liquid interfaces (surfaces) of hematite. Within an ab initio approach, we quantitatively extract the potential barrier reduction on polycrystalline interfaces due to the dopant, which causes an increase in the inter-grain electron transport. Concomitantly, the dopants' segregation on hematite surfaces results in a decrease in the oxygen vacancy formation energy. Such vacancies lead to the experimentally observed rise of the flatband potential. The comprehension of the electronic effects of dopants on both types of interfaces explains the experimental peak efficiency of interface-modified hematite with dopant segregates, also enabling the control and design of interfaces for different higher-efficiency applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D1CP01030A,

title = {Bandgap evolution in nanographene assemblies},

author = {F. Crasto de Lima and Adalberto Fazzio},

url = {http://dx.doi.org/10.1039/D1CP01030A},

doi = {10.1039/D1CP01030A},

year  = {2021},

date = {2021-04-19},

urldate = {2021-01-01},

journal = {Phys. Chem. Chem. Phys.},

volume = {23},

issue = {19},

pages = {11501-11506},

publisher = {The Royal Society of Chemistry},

abstract = {Recently cycloarene has been experimentally obtained in a self-assembled structure, forming graphene-like monoatomic layered systems. Here, we established bandgap engineering/prediction in cycloarene assemblies within a combination of density functional theory and tight-binding Hamiltonians. Our results show that the inter-molecule bond density rules the bandgap. The increase in such bond density increases the valence/conduction bandwidth decreasing the energy gap linearly. We derived an effective model that allows the interpretation of the arising energy gap for general particle-hole symmetric molecular arrangements based on inter-molecular bond strength.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silvestre2021,

title = {Disassembly of TEMPO-Oxidized Cellulose Fibers: Intersheet and Interchain Interactions in the Isolation of Nanofibers and Unitary Chains},

author = {Gustavo H. Silvestre and Lidiane O. Pinto and Juliana S. Bernardes and Roberto H. Miwa and Adalberto Fazzio},

url = {https://pubs.acs.org/doi/full/10.1021/acs.jpcb.1c01928},

doi = {10.1021/acs.jpcb.1c01928},

issn = {1520-5207},

year  = {2021},

date = {2021-04-15},

urldate = {2021-04-15},

journal = {J. Phys. Chem. B},

volume = {125},

number = {14},

pages = {3717--3724},

publisher = {American Chemical Society (ACS)},

abstract = {Cellulose disassembly is an important issue in designing nanostructures using cellulose-based materials. In this work, we present a combination of experimental and theoretical study addressing the disassembly of cellulose nanofibrils. Through 2,2,6,6-tetramethylpiperidine-1-oxyl-mediated oxidation processes, combined with atomic force microscopy results, we show the formation of nanofibers with diameters corresponding to that of a single-cellulose polymer chain. The formation of these polymer chains is controlled by repulsive electrostatic interactions between the oxidized chains. Further, first-principles calculations have been performed in order to provide an atomistic understanding of the cellulose disassembling processes, focusing on the balance between the interchain (IC) and intersheet (IS) interactions upon oxidation. First, we analyze these interactions in pristine systems, where we found the IS interaction to be stronger than the IC interaction. In the oxidized systems, we have considered the formation of (charged) carboxylate groups along the inner sites of elementary fibrils. We show a net charge concentration on the carboxylate groups, supporting the emergence of repulsive electrostatic interactions between the cellulose nanofibers. Indeed, our total energy results show that the weakening of the binding strength between the fibrils is proportional to the concentration and net charge density of the carboxylate group. Moreover, by comparing the IC and IS binding energies, we found that most of the disassembly processes should take place by breaking the IC O–H···O hydrogen bond interactions and thus supporting the experimental observation of single- and double-cellulose polymer chains.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silvestre2021b,

title = {Disassembly of TEMPO-Oxidized Cellulose Fibers: Intersheet and Interchain Interactions in the Isolation of Nanofibers and Unitary Chains},

author = {Gustavo H. Silvestre and Lidiane O. Pinto and Juliana S. Bernardes and Roberto H. Miwa and Adalberto Fazzio},

url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c01928},

doi = {10.1021/acs.jpcb.1c01928},

issn = {1520-5207},

year  = {2021},

date = {2021-04-15},

urldate = {2021-04-15},

journal = {J. Phys. Chem. B},

volume = {125},

number = {14},

pages = {3717--3724},

publisher = {American Chemical Society (ACS)},

abstract = {Cellulose disassembly is an important issue in designing nanostructures using cellulose-based materials. In this work, we present a combination of experimental and theoretical study addressing the disassembly of cellulose nanofibrils. Through 2,2,6,6-tetramethylpiperidine-1-oxyl-mediated oxidation processes, combined with atomic force microscopy results, we show the formation of nanofibers with diameters corresponding to that of a single-cellulose polymer chain. The formation of these polymer chains is controlled by repulsive electrostatic interactions between the oxidized chains. Further, first-principles calculations have been performed in order to provide an atomistic understanding of the cellulose disassembling processes, focusing on the balance between the interchain (IC) and intersheet (IS) interactions upon oxidation. First, we analyze these interactions in pristine systems, where we found the IS interaction to be stronger than the IC interaction. In the oxidized systems, we have considered the formation of (charged) carboxylate groups along the inner sites of elementary fibrils. We show a net charge concentration on the carboxylate groups, supporting the emergence of repulsive electrostatic interactions between the cellulose nanofibers. Indeed, our total energy results show that the weakening of the binding strength between the fibrils is proportional to the concentration and net charge density of the carboxylate group. Moreover, by comparing the IC and IS binding energies, we found that most of the disassembly processes should take place by breaking the IC O–H···O hydrogen bond interactions and thus supporting the experimental observation of single- and double-cellulose polymer chains.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Costa2021,

title = {Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature},

author = {Marcio Costa and Gabriel R. Schleder and Carlos Mera Acosta and Antonio C. M. Padilha and Frank Cerasoli and Marco Buongiorno Nardelli and Adalberto Fazzio},

url = {https://www.nature.com/articles/s41524-021-00518-4#citeas},

doi = {10.1038/s41524-021-00518-4},

issn = {2057-3960},

year  = {2021},

date = {2021-04-12},

urldate = {2021-12-00},

journal = {npj Comput Mater},

volume = {7},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {The discovery and realization of topological insulators, a phase of matter which hosts metallic boundary states when the d-dimension insulating bulk is confined to (d − 1)-dimensions, led to several potential applications. Recently, it was shown that protected topological states can manifest in (d − 2)-dimensions, such as hinge and corner states for three- and two-dimensional systems, respectively. These nontrivial materials are named higher-order topological insulators (HOTIs). Here we show a connection between spin Hall effect and HOTIs using a combination of ab initio calculations and tight-binding modeling. The model demonstrates how a non-zero bulk midgap spin Hall conductivity (SHC) emerges within the HOTI phase. Following this, we performed high-throughput density functional theory calculations to find unknown HOTIs, using the SHC as a criterion. We calculated the SHC of 693 insulators resulting in seven stable two-dimensional HOTIs. Our work guides novel experimental and theoretical advances towards higher-order topological insulator realization and applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Schleder2021,

title = {Machine Learning na Física, Química, e Ciência de Materiais: Descoberta e Design de Materiais},

author = {Gabriel R. Schleder and Adalberto Fazzio},

url = {https://www.scielo.br/j/rbef/a/qzcfSKw4nzBK5Mddr8ZXy4v/},

doi = {10.1590/1806-9126-rbef-2020-0407},

issn = {1806-9126},

year  = {2021},

date = {2021-03-05},

urldate = {2021-00-00},

journal = {Rev. Bras. Ensino Fís.},

volume = {43},

number = {suppl 1},

publisher = {FapUNIFESP (SciELO)},

abstract = {Avanços recentes nas técnicas experimentais e desenvolvimentos teóricos e computacionais resultaram em um aumento crescente na geração de dados. Essa disponibilidade de dados, associada à novas ferramentas e tecnologias capazes de armazenar e processar esses dados, culminaram na chamada ciência de dados. Uma das áreas de maior destaque recente são os algoritmos de aprendizado de máquina (machine learning), que têm como objetivo a identificação de correlações e padrões nos conjuntos de dados. Esses algoritmos vêm sendo usados há décadas, por exemplo nas áreas da saúde. Apenas recentemente a comunidade introduziu a sua aplicação para materiais, devido à criação, padronização e consolidação de bancos de dados consistentes. O uso dessas metodologias permite extrair conhecimento e insights da enorme quantidade de dados brutos e informações agora disponíveis. A área apresenta diversas oportunidades para a solução de desafios na física, química e ciência de materiais. Especificamente, os métodos de machine learning são uma poderosa ferramenta para a descoberta e design de novos materiais com propriedades e funcionalidades desejadas e otimizadas. Neste artigo apresentamos o contexto do surgimento do machine learning, seus fundamentos e aplicações para a descoberta e design de materiais.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Focassio2021,

title = {Structural and electronic properties of realistic two-dimensional amorphous topological insulators},

author = {Bruno Focassio and Gabriel R Schleder and Marcio Costa and Adalberto Fazzio and Caio Lewenkopf},

url = {https://iopscience.iop.org/article/10.1088/2053-1583/abdb97/meta},

doi = {10.1088/2053-1583/abdb97},

issn = {2053-1583},

year  = {2021},

date = {2021-02-25},

urldate = {2021-04-01},

journal = {2D Mater.},

volume = {8},

number = {2},

publisher = {IOP Publishing},

abstract = {We investigate the structure and electronic spectra properties of two-dimensional amorphous bismuthene structures and show that these systems are topological insulators. We employ a realistic modeling of amorphous geometries together with density functional theory for electronic structure calculations. We investigate the system topological properties throughout the amorphization process and find that the robustness of the topological phase is associated with the spin–orbit coupling strength and size of the pristine topological gap. Using recursive non-equilibrium Green's function, we study the electronic transport properties of nanoribbons devices with lengths comparable to experimentally synthesized materials. We find a 2e2/h conductance plateau within the topological gap and an onset of Anderson localization at the trivial insulator phase.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D0NR08908G,

title = {Emergent quasiparticles in Euclidean tilings},

author = {F. Crasto de Lima and Adalberto Fazzio},

url = {http://dx.doi.org/10.1039/D0NR08908G},

doi = {10.1039/D0NR08908G},

year  = {2021},

date = {2021-02-10},

urldate = {2021-01-01},

journal = {Nanoscale},

volume = {13},

issue = {10},

pages = {5270-5274},

publisher = {The Royal Society of Chemistry},

abstract = {A material's geometric structure is a fundamental part of its properties. The honeycomb geometry of graphene is responsible for its Dirac cone, while kagome and Lieb lattices host flat bands and pseudospin-1 Dirac dispersion. These features seem to be particular to a few 2D systems rather than a common occurrence. Given this correlation between structure and properties, exploring new geometries can lead to unexplored states and phenomena. Kepler is the pioneer of the mathematical tiling theory, describing ways of filling the Euclidean plane with geometric forms in his book Harmonices Mundi. In this article, we characterize 1255 lattices composed of k-uniform tiling of the Euclidean plane and unveil their intrinsic properties; this class of arranged tiles presents high-degeneracy points, exotic quasiparticles and flat bands as common features. Here, we present a guide for the experimental interpretation and prediction of new 2D systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{SouzaJunior2021,

title = {Pair Distribution Function Obtained from Electron Diffraction: An Advanced Real-Space Structural Characterization Tool},

author = {João Batista Souza Junior and Gabriel Ravanhani Schleder and Jefferson Bettini and Içamira Costa Nogueira and Adalberto Fazzio and Edson Roberto Leite},

url = {https://www.cell.com/matter/fulltext/S2590-2385(20)30579-8},

doi = {10.1016/j.matt.2020.10.025},

issn = {2590-2385},

year  = {2021},

date = {2021-02-03},

urldate = {2021-02-00},

journal = {Matter},

volume = {4},

number = {2},

pages = {441--460},

publisher = {Elsevier BV},

abstract = {Atomic-scale structure determination is crucial to the understanding of nanomaterial properties and development of new technologies. Although pair distribution function (PDF) analysis by neutrons and X-ray scattering profile has been used to study materials, electron diffraction can offer advantages to characterize the atomic structure of clusters, amorphous samples, and nanomaterials. Electrons have higher scattering power than X-rays, allowing the acquirement of PDF from electron diffraction (ePDF) for small sample amounts and with time-efficient data acquisition. Compared with synchrotron X-rays and neutrons as sources for PDF, the availability of electron microscopes worldwide is advantageous. Nowadays, with the rise of methodologies and specific software for ePDF data analysis, the scientific community can benefit from advanced transmission electron microscopy (TEM) structure determination integrating commonly available TEM analyses—size, distribution, shape, and high-resolution TEM atomic visualization—with ePDF atomic structure determination, both for bulk and surface configurations. Therefore, ePDF has the potential to become a routine and advanced characterization tool for nanomaterials science.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Giustino_2020,

title = {The 2021 quantum materials roadmap},

author = {Feliciano Giustino and Jin Hong Lee and Felix Trier and Manuel Bibes and Stephen M Winter and Roser Valentí and Young-Woo Son and Louis Taillefer and Christoph Heil and Adriana I Figueroa and Bernard Plaçais and QuanSheng Wu and Oleg V Yazyev and Erik P A M Bakkers and Jesper Nygård and Pol Forn-Díaz and Silvano De Franceschi and J W McIver and L E F Foa Torres and Tony Low and Anshuman Kumar and Regina Galceran and Sergio O Valenzuela and Marius V Costache and Aurélien Manchon and Eun-Ah Kim and Gabriel R Schleder and Adalberto Fazzio and Stephan Roche},

url = {https://dx.doi.org/10.1088/2515-7639/abb74e},

doi = {10.1088/2515-7639/abb74e},

year  = {2021},

date = {2021-01-19},

urldate = {2021-01-01},

journal = {Journal of Physics: Materials},

volume = {3},

number = {4},

pages = {042006},

publisher = {IOP Publishing},

abstract = {In recent years, the notion of ‘Quantum Materials’ has emerged as a powerful unifying concept across diverse fields of science and engineering, from condensed-matter and coldatom physics to materials science and quantum computing. Beyond traditional quantum materials such as unconventional superconductors, heavy fermions, and multiferroics, the field has significantly expanded to encompass topological quantum matter, two-dimensional materials and their van der Waals heterostructures, Moiré materials, Floquet time crystals, as well as materials and devices for quantum computation with Majorana fermions. In this Roadmap collection we aim to capture a snapshot of the most recent developments in the field, and to identify outstanding challenges and emerging opportunities. The format of the Roadmap, whereby experts in each discipline share their viewpoint and articulate their vision for quantum materials, reflects the dynamic and multifaceted nature of this research area, and is meant to encourage exchanges and discussions across traditional disciplinary boundaries. It is our hope that this collective vision will contribute to sparking new fascinating questions and activities at the intersection of materials science, condensed matter physics, device engineering, and quantum information, and to shaping a clearer landscape of quantum materials science as a new frontier of interdisciplinary scientific inquiry. We stress that this article is not meant to be a fully comprehensive review but rather an up-to-date snapshot of different areas of research on quantum materials with a minimal number of references focusing on the latest developments.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.5.014204,

title = {Disorder effects of vacancies on the electronic transport properties of realistic topological insulator nanoribbons: The case of bismuthene},

author = {Armando Pezo and Bruno Focassio and Gabriel R. Schleder and Marcio Costa and Caio Lewenkopf and Adalberto Fazzio},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.5.014204},

doi = {10.1103/PhysRevMaterials.5.014204},

year  = {2021},

date = {2021-01-19},

urldate = {2021-01-01},

journal = {Phys. Rev. Mater.},

volume = {5},

issue = {1},

pages = {014204},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}