112 citations · 421 across the 14 of their papers we have counts for
14 papers
Cross-Geometry Transferability Assessment of Universal Machine Learning Interatomic Potentials: From Bulk Materials to Atomic Nanowires
Pedro H. M. Zanineli, Bruno Focassio, Gabriel R. Schleder
Foundation machine-learning interatomic potentials (MLIPs) enable atomistic simulations at substantially lower computational cost than first-principles methods, but their reliabili…
Covariant Jacobi-Legendre expansion for total energy calculations within the projector-augmented-wave formalism
Bruno Focassio, Michelangelo Domina, Urvesh Patil +2
Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a…
Performance Assessment of Universal Machine Learning Interatomic Potentials: Challenges and Directions for Materials' Surfaces
Bruno Focassio, Luis Paulo Mezzina Freitas, Gabriel R. Schleder
Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency…
Magnetic control of Weyl nodes and wave packets in three-dimensional warped semimetals
Bruno Focassio, Gabriel R. Schleder, Adalberto Fazzio +5
We investigate the topological phase transitions driven by band warping and a transverse magnetic field, for three-dimensional Weyl semimetals. First, we use the Chern number as a…
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations
Bruno Focassio, Michelangelo Domina, Urvesh Patil +2
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 tas…
Topological insulating phase arising in transition metal dichalcogenide alloy
F. Crasto de Lima, B. Focassio, R. H. Miwa +1
Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with…
Connecting Higher-Order Topology with the Orbital Hall Effect in Monolayers of Transition Metal Dichalcogenides
Marcio Costa, Bruno Focassio, Tarik P. Cysne +5
Monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase have been recently classified as higher-order topological insulators (HOTI), protected by rot…
Amorphous BiSe structural, electronic, and topological nature by first-principles
Bruno Focassio, Gabriel R. Schleder, F. Crasto de Lima +2
Crystalline is one of the most explored three-dimensional topological insulator, with a energy gap making it promising for applications. Its amorphous…
Machine learning for materials discovery: two-dimensional topological insulators
Gabriel R. Schleder, Bruno Focassio, Adalberto Fazzio
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 effi…
Machine learning of microscopic ingredients for graphene oxide/cellulose interaction
Romana Petry, Gustavo Silvestre, Bruno Focassio +3
Understanding the role of microscopic attributes in nanocomposites allows for a controlled and, therefore, acceleration in experimental system designs. In this work, we extracted t…
Conformational analysis of tannic acid: environment effects in electronic and reactivity properties
Romana Petry, Bruno Focassio, Gabriel R. Schleder +2
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 re…
Structural and electronic properties of realistic two-dimensional amorphous topological insulators
Bruno Focassio, Gabriel R. Schleder, Marcio Costa +2
We investigate the structure and electronic spectra properties of two-dimensional amorphous bismuthene structures and show that these systems are topological insulators. We employ…
Disorder effects of vacancies on the electronic transport properties of realistic topological insulators nanoribbons: the case of bismuthene
Armando Pezo, Bruno Focassio, Gabriel R. Schleder +3
The robustness of topological materials against disorder and defects is presumed but has not been demonstrated explicitly in realistic systems. In this work, we use state-of-the-ar…
Dual Topological Insulator Device with Disorder Robustness
Bruno Focassio, Gabriel R. Schleder, Armando Pezo +2
Two-dimensional NaBi is a dual topological insulator protected by time-reversal and mirror symmetry, resulting in a promising platform for devices design. However, in reality,…