Extension of the LDA-1/2 method to the material class of bismuth containing III–V semiconductors

Abstract

The local density approximation-1/2 method is employed in density functional theory calculations for the electronic structure of III-V dilute bismide systems. For the representative example of Ga(SbBi) with Bi concentrations below 10%, it is shown that this method works very efficiently, especially due to its reasonably low demand on computer memory. The resulting band structure and wavefunctions are used to compute the interaction matrix elements that serve as input to the microscopic calculations of the optical properties and intrinsic losses relevant for the optoelectronic applications of dilute bismides.