Showing cond-mat.mtrl-sciShow all
2 papers · 1 filter
cond-mat.mtrl-sci2007
Role of semi core levels in determining the band-gaps of semiconductors: First-principles calculations with model Hamiltonians
Roby Cherian, Priya Mahadevan, Clas Persson
First principle calculations based on LDA/GGA approximation for the exchange functional underestimate the position of the semi core 3d levels in GaX (X = N, P and As) semiconductor…
cond-mat.mtrl-sci2005
Magnetism in Exact Exchange Density Functional Theory
S. Sharma, J. K. Dewhurst, C. Persson +3
The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electr…