Investigation on structural, electronic, optical and elastic properties of thallium phosphide and gallium phosphide binary compounds and their ternary alloys and superlattices

Abstract

In this study, the density functional theory (DFT) implemented in both packages full potential linear muffin-tin (FP-LMTO) and VASP have been used to investigate the structural, optical and elastic properties of alloys and superlattices of Tallium and Gallium phosphide in the zinc-blende structure. The FP-LMTO method is used for the determination of electronic and optical properties, while the VASP method is used to compare structural properties and determine elastic constants that give indications of stability of materials. The obtained results were compared with some available experimental and theoretical data related to the studied compounds.