51 citations · 126 across the 7 of their papers we have counts for
5 papers · 1 filter
Band alignment and directional stability in abrupt and polar-compensated Si/ZnS interface calculations
David H. Foster, Guenter Schneider
We perform a first principles investigation of Si/ZnS interface properties for the [111], [100], and [110] directions, including single-substitution polar-compensated interfaces. T…
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…
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…
Defect physics of BaCuChF (Ch=S, Se, Te) p-type transparent conductors
A. Zakutayev, J. Tate, G. Schneider
Native point defects, defect complexes, and oxygen impurities in BaCuChF were studied using density functional theory calculations, self-consistent thermodynamic simulations, and v…
Island formation and dynamics of gold clusters on amorphous carbon films
Ralph Werner, Matthias Wanner, Guenter Schneider +1
Samples of Au clusters deposited by laser ablation on an amorphous-carbon substrate are investigated. After a few months storage at room temperature the initially statistically dis…