51 citations · 68 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2013★ 51 cited
Shell Model of BaTiO3 Derived from Ab-initio Total Energy Calculations
Jason M Vielma, Guenter Schneider
A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the ex…
cond-mat.mtrl-sci2012★ 17 cited
Defect physics and electronic properties of Cu3PSe4 from first principles
D. H. Foster, F. L. Barras, J. M. Vielma +1
The p-type semiconductor Cu3PSe4 has recently been established to have a direct bandgap of 1.4 eV and an optical absorption spectrum similar to GaAs [Applied Physics Letters, 99, 1…