354 citations · 2.3k across the 54 of their papers we have counts for
54 papers
Chiral magnetism, lattice dynamics, and anomalous Hall conductivity in the novel VAuN antiferromagnetic antiperovskite
J. M. Duran-Pinilla, Aldo H. Romero, A. C. Garcia-Castro
Antiferromagnetic antiperovskites, where magnetically active 3 metal cations are placed in the octahedral corners of a perovskite structure, are in the spotlight due to their in…
Large and tunable spin-orbit effect of 6p orbitals through structural cavities in crystals
Mauro Fava, William Lafargue-Dit-Hauret, Aldo H. Romero +1
We explore from first-principles calculations the ferroelectric material Pb5Ge3O11 as a model for controlling the spin-orbit interaction (SOC) in crystalline solids. The SOC has a…
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
Topic Modeling in Density Functional Theory on Citations of Condensed Matter Electronic Structure Packages
Marie Dumaz, Camila Romero-Bohorquez, Donald Adjeroh +1
With an increasing number of new scientific papers being released, it becomes harder for researchers to be aware of recent articles in their field of study. Accurately classifying…
Stability and diffusion of oxygen vacancies in LaNiO: a DMFT study
Uthpala Herath, Vijay Singh, Soumya S. Bhat +2
Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO) enables the tuning of their elusive metal-insulator transition (MIT), providing a b…
Symmetry-based computational search for novel binary and ternary 2D materials
Hai-Chen Wang, Jonathan Schmidt, Miguel A. L. Marques +2
We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a ``combinatorial engine'' that constructs…