Ordering of the Γ6, Γ7, and Γ8 States, the Band Gap, and the Electron Effective Mass in β-HgS via GW Calculations

ORAL

Abstract

Materials with strong spin-orbit coupling may have qualitatively different quasiparticle bandstructures than those calculated with density functional theory. One such solid is β-HgS, the zincblende phase of HgS. Unlike HgSe and HgTe, β-HgS has a band gap. However, the atomic character of the low-energy states has been calculated within the GW approach with two different orderings of the Γ6, Γ7, and Γ8 states. Previous calculations incorporating spin-orbit coupling perturbatively find an ordering of 8, 7, then 6 (from lowest energy to highest), while previous calculations using the fully-relativistic GW approach find an ordering of 6, 8, then 7. We present a bandstructure calculated within the fully-relativistic GW approach that agrees with the ordering of 8, 7, then 6. We also calculate, with high agreement to experiment, the band gap and electron effective mass.

–

Presenters

  • Bradford Barker

    Department of Physics, University of California, Berkeley, Univ of California - Berkeley

Authors

  • Bradford Barker

    Department of Physics, University of California, Berkeley, Univ of California - Berkeley

  • Steven Louie

    Physics, University of California, Berkeley, University of California, Berkeley, Physics, Univ of California - Berkeley, Univ of California - Berkeley, Physics, UC Berkeley, Physics Department, UC Berkeley and Lawrence Berkeley National Lab, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, Physics Department, University of California Berkeley and Lawrence Berkeley National Lab, Department of physics, University of California - Berkeley, Lawrence Berkeley National Lab and University of California - Berkeley, Materials Sciences Division, Lawrence Berkeley National Laboratory & Department of Physics, University of California at Berkeley, UC Berkeley and Lawrence Berkeley National Lab, Physics, University of California - Berkeley