Influence of electron correlations on ground-state properties of III-V semiconductors

TL;DR

This study uses ab initio methods to quantify how electron correlations affect the structural properties of III-V semiconductors, achieving high accuracy in lattice constants and bulk moduli compared to experimental data.

Contribution

It introduces a detailed ab initio approach incorporating electron correlation effects for accurate prediction of semiconductor properties.

Findings

Lattice constants agree with experiment within -0.2%

Bulk moduli are accurate to +4%

Correlation contributions significantly influence structural properties

Abstract

Lattice constants and bulk moduli of eleven cubic III-V semiconductors are calculated using an ab initio scheme. Correlation contributions of the valence electrons, in particular, are determined using increments for localized bonds and for pairs and triples of such bonds; individual increments, in turn, are evaluated using the coupled cluster approach with single and double excitations. Core-valence correlation is taken into account by means of a core polarization potential. Combining the results at the correlated level with corresponding Hartree-Fock data, we obtain lattice constants which agree with experiment within an average error of -0.2%; bulk moduli are accurate to +4%. We discuss in detail the influence of the various correlation contributions on lattice constants and bulk moduli.