16 citations · 16 across the 2 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2024
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
Hyeondeok Shin, Kevin Gasperich, Tomas Rojas +3
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theo…
cond-mat.mtrl-sci2018
Native Point Defects in Antiferromagnetic Phases of CrN
Tomas Rojas, Sergio E. Ulloa
We present a detailed analysis of the role of native point defects in the antiferromagnetic (AFM) phases of bulk chromium nitride (CrN). We perform first-principles calculations us…
cond-mat.mtrl-sci2017★ 16 cited
Strain Fields and the Electronic Structure of Antiferromagnetic CrN
Tomas Rojas, Sergio E. Ulloa
We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride crystals. We use LSDA+U calculations to study the elastic constants,…