Ab initio calculations of electronic structure and elastic constants in AlP

Abstract

The authors present an ab initio pseudopotential calculation within the local density approximation to determine the electronic structure and the full set of elastic constants of AlP, which have not yet been directly established experimentally. They find C₁₁=1.34, C₁₂=0.68 and C₄₄=0.70 Mbar. The authors also present a study of the electronic band structure of AlP.