Application of k . p method on band structure of GaAs obtained through joint density functional theory

TL;DR

This paper combines the k·p method with density functional theory calculations to analyze the band structure of GaAs, providing insights valuable for semiconductor spintronic device research.

Contribution

It introduces a novel approach integrating k·p method with DFT results to study GaAs band structure more accurately.

Findings

Optimized lattice constant and band gap agree with experimental data.

Effective masses and spin-orbit parameters are consistent with recent studies.

Method enhances understanding of GaAs electronic properties for spintronics.

Abstract

The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The standard optimized norm-conserving Vanderbilt pseudopotentials were used to calculate optimized lattice constant, band gap and spin-orbit split-off parameter. The calculated values of optimized lattice constant and direct band gap are in satisfactory agreement with other published theoretical and experimental findings. By including spin-orbit (SO) coupling, conduction band and valence bands were studied under parabolicity to calculate effective masses. The calculated values of effective masses and spin-orbit split-off parameter are in satisfactory agreement with most recent findings. This work will be useful for more computational studies related to semiconductor spintronic devices.