Ab Initio Prediction of Conduction Band Spin Splitting in Zinc Blende Semiconductors

We use a recently developed self-consistent $GW$ approximation to present systematic ab initio calculations of the conduction band spin splitting in III-V and II-VI zinc blende 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 $\mathbf{k}·\mathbf{p}$ parametrization in the context of these results.

Figure 1

Conduction band spin splitting in the $[110]$ direction. GaAs, GaSb, InP, InAs, and InSb are plotted for the scaled $\Sigma$.

Figure 2

(a) The LDA (red dashed lines) and $\mathrm{QPsc}GW$ (solid blue lines) upper valence and lower conduction bands. (b) The LDA (red dashed line) and $\mathrm{QPsc}GW$ (solid blue line) conduction bands spin splitting in the $[110]$ direction.