First-principle calculations of the structure and elastic properties of GaAs under pressure

Abstract

A first-principles plane-wave method with the ultrasoft pseudopotential scheme in the framework of density functional theory is performed to calculate the lattice parameters, the bulk modulus B0 and its pressure derivative B0' of the zinc-blende GaAs (ZB–GaAs), rocksalt GaAs (RS–GaAs), CsCl–GaAs, NiAs–GaAs, and wurtzite GaAs (WZ–GaAs). We also calculate the phase transition pressures between different phases, Debye temperatures, and the anisotropies. Our results are consistent with other theoretical results.