All-electron study of InAs and GaAs wurtzite: structural and electronic properties

TL;DR

This study uses Density Functional Theory to analyze the structural and electronic properties of wurtzite InAs and GaAs, comparing all-electron and pseudopotential methods, and providing insights into their stability and electronic band structures.

Contribution

First comprehensive all-electron DFT analysis of wurtzite InAs and GaAs, including structural optimization and electronic band structure calculations with relativistic effects.

Findings

Wurtzite InAs has a slightly larger c/a ratio than ideal.

All-electron approach shows smaller volume and higher binding energy for InAs wurtzite.

Band structures reveal positive energy gaps non-relativistically, negative relativistically.

Abstract

The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane wave (LAPW) method and the local density approximation (LDA) for exchange and correlation and compared the results to the corresponding pseudopotential calculations. From the structural optimization of the wurtzite polymorph of InAs we found that the c/a ratio is somewhat greater than the ideal one and that the internal parameter u/c has a value slightly smaller than the ideal one. In the all-electron approach the wurtzite polymorph has a smaller equilibrium volume per InAs pair and a higher binding energy when compared to the zinc-blende phase whereas the situation is reversed in the pseudo treatment. The energy differences are, however, smaller than the accuracy of standard density-functional codes (~30 meV) and a theoretical prediction of the relative stability of the two phases cannot be made. In order to investigate the possibility of using an LDA calculation as a starting point for many-body calculations of excitations properties, we here also present the band-structures of these materials. The bands are calculated with and without relativistic effects. In InAs we find that the energy gaps of both polymorphs are positive when obtained from a non-relativistic calculation and negative otherwise. For both semiconductors, we determine the spin-orbit splittings for the zinc-blende and the wurtzite phases as well as the crystal-field splittings for the new wurtzite polymorphs.