Spin-Orbit Effects in the Quasiparticle Bandstructure of Noble Metals

ORAL

Abstract

Applications of the $GW$ approximation to the electron self-energy have proven quite successful for calculating the quasiparticle properties of materials. We find that for the noble metals, in line with previous work in such calculations, the semicore states need to be taken into account. We show that, with these semicore states, a large cutoff must be used to describe the screening and, in turn, a large number of empty states must be included. Taking all of this into account, and carefully checking convergence, shows $G_{0}W_{0}$ can describe experimental results from angle-resolved photoemission spectroscopy quite well when the effects of spin-orbit coupling is also included. We compare our results to recent self-consistent $GW$ calculations on gold.

*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 LBNL's NERSC facility.

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Authors

  • Jamal Mustafa

    • Univ of California - Berkeley

  • Steven.G. Louie

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • UC Berkeley physics/ LBNL MSD
    • Dept. of Physics UC Berkeley and Lawrence Berkeley National Lab
    • University of California - Berkeley, Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley
    • University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Laboratory
    • Univ of California - Berkeley
    • Dept. of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory