2.2k citations · 5.3k across the 50 of their papers we have counts for
Showing 2017 · cond-mat.mtrl-sciShow all
2 papers · 2 filters
cond-mat.mtrl-sci2017★ 1 cited
Strain induced Jahn-Teller distortions in BaFeO3 : A first-principles study
Imene Cherair, Eric Bousquet, Michael Marcus Schmitt +2
The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO 3 per- ovskite oxide are investigated from first principles calculations, using the Densit…
cond-mat.mtrl-sci2017★ 2.2k cited
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
M. J. van Setten, M. Giantomassi, E. Bousquet +4
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usual…