Ordering of the Γ<sub>6</sub>, Γ<sub>7</sub>, and Γ<sub>8 </sub>States, the Band Gap, and the Electron Effective Mass in β-HgS via <i>GW C</i>alculations

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.

*This work was supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division

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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