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 describe semiconductors (semilocal exchange potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and wurtzite phases of GaAs, GaSb, InAs, and InSb. We extract the spin-orbit fields for the relevant valence and conduction bands at the zone center, by fitting the spin splittings resulting from the lack of space inversion symmetry of these bulk crystal structures, to known functional forms-third-order polynomials. We also determine the orientations of the spin-orbit vector fields (for conduction bands) and the average spins (valence bands) in the momentum space. We describe the dependence of the spin-orbit parameters on the cation and anion atomic weights. These results should be useful for spin transport, spin relaxation, and spin optical orientation modeling of semiconductor heterostructures, as well as for realistic studies of semiconductor-based Majorana nanowires, for which accurate values of spin-orbit couplings are needed.