LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects

A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, Arno Schindlmayr, and W. G. Schmidt
Phys. Rev. B 93, 075205 – Published 22 February 2016

Abstract

The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band.

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  • Received 19 August 2015
  • Revised 1 February 2016

DOI:https://doi.org/10.1103/PhysRevB.93.075205

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

A. Riefer*, M. Friedrich, S. Sanna, U. Gerstmann, Arno Schindlmayr, and W. G. Schmidt

  • Department Physik, Universität Paderborn, 33095 Paderborn, Germany

  • *riefer@mail.upb.de

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Issue

Vol. 93, Iss. 7 — 15 February 2016

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