Model GW band structure ofInAsandGaAsin the wurtzite phase

Abstract

We report quasiparticle calculations of the newly observed wurtzite polymorph of $\mathrm{InAs}$ and $\mathrm{GaAs}$. The calculations are performed in the GW approximation (based on a model dielectric function) using plane waves and pseudopotentials. For comparison we also report the study of the zinc-blende phase within the same approximations. In the $\mathrm{InAs}$ compound the $\mathrm{In}\phantom{\rule{0.3em}{0ex}}4d$ electrons play a very important role: whether they are frozen in the core or not leads either to a correct or a wrong band ordering (negative gap) within the local-density appproximation (LDA). We have calculated the GW band structure in both cases. In the first approach, we have estimated the correction to the pd repulsion calculated within the LDA and included this effect in the calculation of the GW corrections to the LDA spectrum. In the second case, we circumvent the negative gap problem by first using the screened exchange approximation and then calculating the GW corrections starting from the so obtained eigenvalues and eigenfunctions. This approach, that can be thought of as a step towards self-consistency, leads to a more realistic band structure and was also used for $\mathrm{GaAs}$. For both $\mathrm{InAs}$ and $\mathrm{GaAs}$ in the wurtzite phase we predict an increase of the quasiparticle gap with respect to the zinc-blende polytype.