Spin-Orbit Coupling within the GW Approximation

ORAL

Abstract

We have developed and implemented an approach in which the effects of spin-orbit interactions to the quasiparticle band structure are incorporated within the GW approach, employing spinor wavefunctions computed at the density functional theory (DFT) level with fully relativistic pseudopotentials. Special consideration is given to the significance of the spin-dependent exchange-correlation potential. We compare these results to separate calculations where spin-orbit coupling is applied as a perturbation. We apply these methods to the properties of materials with heavy ion cores to determine the possible differences from the different treatments of spin-orbit coupling.

*This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility.

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Authors

  • Brad Barker

    • University of California-Berkeley, Lawrence Berkeley National Laboratory

  • Jack Deslippe

    • National Energy Research Scientific Computing Center

  • Manish Jain

    • University of California-Berkeley, Lawrence Berkeley National Laboratory

  • Johannes Lischner

    • University of California-Berkeley, Lawrence Berkeley National Laboratory

  • Oleg Yazyev

    • Ecole Polytechnique Federale de Lausanne (EPFL), Switzerland

  • Steven G. Louie

    • University of California-Berkeley, Lawrence Berkeley National Laboratory