First-principles studies of orbital and spin-orbit properties of GaAs, GaSb, InAs, and InSb zinc-blende and wurtzite semiconductors

摘要

We employ first-principles techniques tailored to properly describesemiconductors (modified Becke-Johnson potential added to theexchange-correlation functional), to obtain the electronic band structures ofboth the zinc-blende and wurtzite phases of GaAs, GaSb, InAs, and InSb. Weextract the spin-orbit fields for the relevant valence and conduction bands atzone center, by fitting the spin-splittings resulting from the lack of spaceinversion symmetry of these bulk crystal structures, to known functionalforms---third-order polynomials. We also determine the orientations of thespin-orbit vector fields (for conduction bands) and the average spins (valencebands) in the momentum space. We describe the dependence of the spin-orbitparameters on the cation and anion atomic weights. These results should beuseful for spin transport, spin relaxation, and spin optical orientationmodeling of semiconductor heterostructures, as well as for realistic studies ofsemiconductor-based Majorana nanowires, for which accurate values of spin-orbitcouplings are needed.