Orbital mapping of energy bands and the truncated spin polarization in three-dimensional Rashba semiconductors

Qihang Liu, Xiuwen Zhang, J. A. Waugh, D. S. Dessau, and Alex Zunger
Phys. Rev. B 94, 125207 – Published 27 September 2016

Abstract

Associated with spin-orbit coupling (SOC) and inversion symmetry breaking, Rashba spin polarization opens an avenue for spintronic applications that was previously limited to ordinary magnets. However, spin-polarization effects in actual Rashba systems are far more complicated than what conventional single-orbital models would suggest. By studying via density functional theory and a multiorbital k·p model a three-dimensional bulk Rashba system (free of complications by surface effects), BiTeI, we find that the physical origin of the leading spin-polarization effects is SOC-induced hybridization between spin and multiple orbitals, especially those with nonzero orbital angular momenta. In this framework we establish a general understanding of the orbital mapping, common to the surface of topological insulators and the Rashba system. Consequently, the intrinsic mechanism of various spin-polarization effects—which pertain to all Rashba systems, even those with global inversion symmetry—is understood as a manifestation of the orbital textures. This finding suggests a route for designing high-spin-polarization materials by considering the atomic-orbital content.

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  • Received 28 January 2016
  • Revised 1 September 2016

DOI:https://doi.org/10.1103/PhysRevB.94.125207

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Qihang Liu1,*, Xiuwen Zhang1, J. A. Waugh2, D. S. Dessau1,2, and Alex Zunger1

  • 1University of Colorado, Boulder, Renewable and Sustainable Energy Institute, Boulder, Colorado 80309, USA
  • 2Department of Physics, University of Colorado, Boulder, Colorado 80309, USA

  • *qihang.liu85@gmail.com

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Issue

Vol. 94, Iss. 12 — 15 September 2016

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