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Connecting Higher-Order Topology with the Orbital Hall Effect in Monolayers of Transition Metal Dichalcogenides
Monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase have been recently classified as higher-order …
Marcio Costa, Bruno Focassio, Luis M. Canonico, Tarik P. Cysne, Gabriel R. Schleder, R. B. Muniz, Adalberto Fazzio, Tatiana G. Rappoport
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Linear Jacobi-Legendre Expansion of the Charge Density for Machine Learning-Accelerated Electronic Structure Calculations
Kohn–Sham density functional theory (KS-DFT) is a powerful method to obtain key materials’ properties, but the iterative solution of …
Bruno Focassio, Michelangelo Domina, Urvesh Patil, Adalberto Fazzio, Stefano Sanvito
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Topological Insulating Phase Arising in Transition Metal Dichalcogenide Alloy
Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental …
F Crasto de Lima, Bruno Focassio, RH Miwa, A Fazzio
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How Lignin Sticks to Cellulose-Insights from Atomic Force Microscopy Enhanced by Machine-Learning Analysis and Molecular Dynamics Simulations
Elucidating cellulose–lignin interactions at the molecular and nanometric scales is an important research topic with impacts on several …
Diego M Nascimento, Felippe M Colombari, Bruno Focassio, Gabriel R Schleder, Carlos AR Costa, Cleyton A Biffe, Liu Y Ling, Rubia F Gouveia, Mathias Strauss, George JM Rocha, others
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Machine Learning of Microscopic Ingredients for Graphene Oxide/Cellulose Interaction
Understanding the role of microscopic attributes in nanocomposites allows one to control and, therefore, accelerate experimental system …
Romana Petry, Gustavo H Silvestre, Bruno Focassio, Felipe Crasto de Lima, Roberto H Miwa, Adalberto Fazzio
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Stability and Rupture of an Ultrathin Ionic Wire
Using a combination of in situ high-resolution transmission electron microscopy and density functional theory, we report the formation …
Bruno Focassio, Tanna E. R. Fiuza, Jefferson Bettini, Gabriel R. Schleder, Murillo H. M. Rodrigues, Joao B. Souza Junior, Edson R. Leite, Adalberto Fazzio, Rodrigo B. Capaz
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Amorphous Bi2Se3 Structural, Electronic, and Topological Nature from First Principles
Crystalline Bi2Se3 is one of the most explored three-dimensional (3D) topological insulators with a 0.3 eV energy gap making it …
Bruno Focassio, Gabriel R. Schleder, Felipe Crasto de Lima, Caio Lewenkopf, Adalberto Fazzio
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Conformational Analysis of Tannic Acid: Environment Effects in Electronic and Reactivity Properties
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Romana Petry, Bruno Focassio, Gabriel R Schleder, Diego Stefani T Martinez, Adalberto Fazzio
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Disorder Effects of Vacancies on the Electronic Transport Properties of Realistic Topological Insulator Nanoribbons: The Case of Bismuthene
The robustness of topological materials against disorder and defects is presumed but has not been demonstrated explicitly in realistic …
Armando Pezo, Bruno Focassio, Gabriel R. Schleder, Marcio Costa, Caio Lewenkopf, Adalberto Fazzio
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Machine Learning for Materials Discovery: Two-Dimensional Topological Insulators
One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. …
Gabriel R Schleder, Bruno Focassio, Adalberto Fazzio
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