Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPBi alloys.

The structural, electronic, elastic, and optical properties of ternary alloys GaPBi as a function of phosphorus concentration were studied using ab initio calculations. We have used the full-potential linearized augmented plane wave method-based density functional theory. The potentials have been described by the generalized gradient and modified Becke-Johnson approximations.