Half-occupation approach for the ab initio calculation of strained Ga(AsSb)/GaAs valence band offsets

An ab initio based scheme for the determination of the valence band offset between different III-V semiconductor systems is presented on the example of GaAs and Ga(AsSb) pseudomorphically strained to GaAs for Sb concentrations up to 37.5%. Modified core-to-valence band maximum calculations are used in combination with the half-occupation technique. The valence band offsets between GaAs and Ga(AsSb) are needed for the predictive design of optically active quantum well heterostructures emitting in the near-infrared region of the electromagnetic spectrum.