Ab-initio Prediction of Conduction Band Spin Splitting in Zincblende Semiconductors

TL;DR

This paper presents the first ab initio quasiparticle calculations of conduction band spin splitting in zincblende semiconductors using a self-consistent GW approach, providing reliable predictions aligned with experimental data.

Contribution

It introduces a novel ab initio quasiparticle method for calculating conduction band spin splittings, improving accuracy over previous model-based approaches.

Findings

Accurate reproduction of band parameters by self-consistent GW.

First ab initio calculations of conduction band spin splitting.

Comparison with experimental data shows good agreement.

Abstract

We use a recently developed self-consistent $GW$ approximation to present systematic \emph{ab initio} calculations of the conduction band spin splitting in III-V and II-V zincblende semiconductors. The spin orbit interaction is taken into account as a perturbation to the scalar relativistic hamiltonian. These are the first calculations of conduction band spin splittings based on a quasiparticle approach; and because the self-consistent $GW$ scheme accurately reproduces the relevant band parameters, it is expected to be a reliable predictor of spin splittings. The results are compared to the few available experimental data and a previous calculation based on a model one-particle potential. We also briefly address the widely used {\bf k}$\cdot${\bf p} parameterization in the context of these results.