Monte Carlo hole mobility calculations with a first principles alloy scattering approach

The authors recently developed a method to incorporate alloy scattering into Monte Carlo simulations using first principles density functional theory (DFT) calculations. A statistical model of the alloy is used, and the atomic pseudopotentials include spin-orbit coupling terms. Strain in the alloy and across interfaces is included by lowering the structural energy with Broyden-Fletcher-Goldfarb-Shanno minimization subject to constraints on the atomic forces determined by the strain.