Terms linear in k in the band structure of wurtzite-type semiconductors

Wurtzite has the space-group symmetry P6₃mc. The absence of inversion symmetry allows linear-k terms in the electronic band structure when the spin-orbit interaction is included. Their existence has been confirmed in a number of experiments, but no microscopic calculations have been published. In the present paper, we discuss the origin of these linear-k terms using group theory and k⋅p arguments. The various contributions to these terms are identified through band-structure models. We present an ab initio calculation, performed with the linear-muffin-tin-orbital method, of these spin splittings in CdS, CdSe, and ZnO. A renormalization of the valence-band spin-splitting coefficients obtained in the linear-muffin-tin-orbital calculations was found necessary to correct for errors in the relative energies of the uppermost valence bands as compared with the experimental values. We point out that a similar procedure should be used when evaluating masses and other band parameters from calculated local-density-approximation band structures. © 1996 The American Physical Society.