Structural, Electronic and Elastic Properties of zincblende III-Arsenide Binary Compounds: First-Principles Study

TL;DR

This study employs first-principles DFT calculations to analyze the structural, electronic, and elastic properties of zincblende III-arsenide compounds, providing a comprehensive computational insight and validation against experimental data.

Contribution

It presents a detailed first-principles analysis of zincblende III-arsenide compounds using DFT with LDA, comparing results with experimental and other computational data.

Findings

Results agree well with experimental data

LDA provides accurate property predictions

Computational insights into material behavior

Abstract

First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been calculated using an ab initio pseudopotential method based on density functional theory (DFT) with the local density approximation (LDA) for the exchange-correlation potential. The results obtained for the calculated properties have been compared with experimental data and other computational works. It has also been found that our results with LDA are in good agreement with other computational work wherever these are available.