Professor Adalberto Fazzio

@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},

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

issn = {2057-3960},

year  = {2023},

date = {2023-12-00},

journal = {npj Comput Mater},

volume = {9},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {AbstractKohn–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 = {Computer Science Applications, General Materials Science, Mechanics of Materials, Modeling and Simulation},

pubstate = {published},

tppubtype = {article}

}

@article{araújo2023design,

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

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

url = {https://arxiv.org/abs/2311.11084},

doi = { https://doi.org/10.48550/arXiv.2311.11084},

year  = {2023},

date = {2023-11-18},

urldate = {2023-01-01},

abstract = {Spin-orbital textures 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 (Bi2Se3) that allow the manipulation of spin-orbital textures. Within an {it ab initio} approach we have extracted the spin-orbital-textures dependence of experimentally achievable interface designs. The presence of the ferromagnetic system introduces anisotropic transport of the electronic spin and charge. From a parameterized 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{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},

doi = {10.1063/5.0129324},

issn = {1931-9401},

year  = {2023},

date = {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 = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{CrastodeLima_2023,

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

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

url = {https://dx.doi.org/10.1088/2053-1583/acc670},

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

year  = {2023},

date = {2023-04-01},

urldate = {2023-04-01},

journal = {2D Materials},

volume = {10},

number = {3},

pages = {035001},

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(Hg x Se)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{PhysRevLett.130.116204,

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://link.aps.org/doi/10.1103/PhysRevLett.130.116204},

doi = {10.1103/PhysRevLett.130.116204},

year  = {2023},

date = {2023-03-01},

journal = {Phys. Rev. Lett.},

volume = {130},

issue = {11},

pages = {116204},

publisher = {American Physical Society},

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 Roberto H. Miwa},

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.},

keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{D3TA04225Ab,

title = {Patterning edge-like defects and tuning defective areas on the basal plane of ultra-large MoS2 monolayers toward hydrogen evolution reaction},

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

url = {http://dx.doi.org/10.1039/D3TA04225A},

doi = {10.1039/D3TA04225A},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

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

pages = {-},

publisher = {The Royal Society of Chemistry},

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 propagation of defects on the basal plane of MoS2 monolayers by most of defect-engineering routes. In this work, the fabrication of etched arrays on ultra-large supported and free-standing MoS2 monolayers using 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 propagate them over ultra-large areas on the basal plane. The electrocatalytic activity of the arrays toward 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 provide 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{doi:10.1021/acs.jpcc.3c00938,

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 F. Crasto de Lima},

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

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

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {127},

number = {16},

pages = {7894-7899},

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}

}