Spin-orbit coupling effects in excited-state phenomena: ab initio plane-wave-based GW and GW-BSE studies

ORAL

Abstract

The ab initio GW and GW-BSE methods based on many-body perturbation theory play an important role in understanding and predicting the electronic and optical properties of materials. And spin-orbit interaction introduces interesting spin physics and relativistic effects in materials such as III-V semiconductors and transition metal dichalcogenides that contain heavy elements. With full-spinor support in a plane-wave-based GW-BSE method, we study the effects of spin-orbit coupling in the quasiparticle and excitonic properties of several materials of current interest, including reduced dimensional systems.

*This work was supported by NSF Grant No. DMR-1508412, the U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by NSF through XSEDE resources and by DOE through NERSC resources.

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Authors

  • Meng Wu

    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab

  • Steven G. Louie

    • Department of Physics, UC Berkeley and Lawrence Berkeley National Lab
    • UC Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • 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
    • Univ of California - Berkeley and Lawrence Berkeley National Lab