Accurate Electronic, Transport, and Bulk Properties of Gallium Arsenide (GaAs)

TL;DR

This paper presents highly accurate ab-initio calculations of electronic, transport, and bulk properties of gallium arsenide (GaAs) using a refined DFT approach, achieving excellent agreement with experimental data.

Contribution

The study demonstrates the effectiveness of the BZW-EF method within LDA for accurately predicting GaAs properties, improving upon previous computational approaches.

Findings

Calculated direct band gap of 1.429 eV matches experimental values.

Predicted lattice constant and bulk modulus agree with experiments.

Confirmed LDA's capability to accurately describe semiconductor properties.

Abstract

We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. We strictly followed the Bagayoko, Zhao, and William (BZW) method as enhanced by Ekuma and Franklin (BZW-EF). Our calculated, direct band gap of 1.429 eV, at an experimental lattice constant of 5.65325 {\AA}, is in excellent agreement with the experimental values. The calculated, total density of states data reproduced several experimentally determined peaks. We have predicted an equilibrium lattice constant, a bulk modulus, and a low temperature band gap of 5.632 {\AA}, 75.49 GPa, and 1.520 eV, respectively. The latter two are in excellent agreement with corresponding, experimental values of 75.5 GPa (74.7 GPa) and 1.519 eV, respectively. This work underscores the capability of the local density approximation (LDA) to describe and to predict accurately properties of semiconductors, provided the calculations adhere to the conditions of validity of DFT [AIP Advances, 4, 127104 (2014)].