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

Abstract

We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson 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 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.

11 pages, 9 figures

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• Spin-orbit coupling in wurtzite quantum wells
• Spin-orbit coupling effects in zinc-blende InSb and wurtzite InAs nanowires: Realistic calculations with multiband $\vec{k}\cdot \vec{p}$ method
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• Wurtzite spin lasers
• Tunable proximity effects and topological superconductivity in ferromagnetic hybrid nanowires
• Symmetry Breaking of the Persistent Spin Helix in Quantum Transport
• Effects of the electrostatic environment on superlattice Majorana nanowires
• Persistent spin textures and currents in wurtzite nanowire-based quantum structures
• Improved effective equation for the Rashba spin-orbit coupling in semiconductor nanowires
• Ideal near-Dirac triple-point semimetal in III-V semiconductor alloys
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• Spin relaxation in wurtzite nanowires
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• Exploring the Band Structure of Wurtzite InAs Nanowires Using Photocurrent Spectroscopy
• Electronic band structure of narrow-bandgap p-n nanojunctions in heterostructured nanowires measured by electron energy loss spectroscopy
• Real-time modelling of Optical orientation in GaAs: generation and decay of the degree of spin polarization
• Tunable correlation effects of magnetic impurities by the cubic Rashba spin-orbit couplings
• Low-symmetry nanowire cross-sections for enhanced Dresselhaus spin-orbit interaction
• First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs
• Strain-Induced Modulation of Spin Splitting and Persistent Spin Textures in Low-Symmetry 2D Hybrid Perovskites: A case study of RP phase
• Band Alignment in Quantum Wells from Automatically Tuned DFT+$U$
• A unified numerical approach to semiconductor-superconductor heterostructures
• Heavy-hole spin relaxation in quantum dots: Isotropic versus anisotropic effects
• Non-Magnetic Half-Metals
• Realizing Majorana Kramers pairs in two-channel InAs-Al nanowires with highly misaligned electric fields