Cohesive energies of cubic III-V semiconductors

TL;DR

This study calculates the cohesive energies of twelve cubic III-V semiconductors using ab-initio methods, including correlation effects via CCSD, achieving close agreement with experimental data.

Contribution

First application of coupled-cluster methods with increments to compute cohesive energies of cubic III-V semiconductors.

Findings

Recovered about 92% of experimental cohesive energies

Correlation contributions significantly improve accuracy

Method demonstrates effectiveness for semiconductor energy calculations

Abstract

Cohesive energies for twelve cubic III-V semiconductors with zincblende structure have been determined using an ab-initio scheme. Correlation contributions, in particular, have been evaluated using the coupled-cluster approach with single and double excitations (CCSD). This was done by means of increments obtained for localized bond orbitals and for pairs and triples of such bonds. Combining these results with corresponding Hartree-Fock data, we recover about 92 \% of the experimental cohesive energies.