Optical Absorption Spectrum of Gold from First Principles

ORAL

Abstract

Phonon-assisted optical absorption is an important optical process in metals for photons in the visible part of the spectrum. Developments in first-principles computational methods have enabled the calculation of phonon-mediated optical absorption spectra of materials. The use of Maximally Localized Wannier Functions enables the interpolation of the GW quasiparticle band structure, along with the optical and electron-phonon coupling matrix elements, to very fine meshes in the Brillouin zone, which are needed for the calculation of the phonon-assisted absorption coefficient. We present calculations on gold that include the quasiparticle band structure and lifetimes, phonon dispersion, Wannier functions, and the phonon-assisted absorption spectrum. Since indirect absorption is a second-order process, the lifetime of the virtual intermediate state is of central importance. The results are compared to experimentally determined optical constants.

–

Authors

  • Jamal Mustafa

    University of California at Berkeley, Lawrence Berkeley National Lab

  • Emmanouil Kioupakis

    Department of Materials Science and Engineering, University of Michigan, University of Michigan, Department of Materials Science and Engineering, University of Michigan, University of Michigan Department of Materials Science and Engineering

  • Steven G. Louie

    University of California at Berkeley, Lawrence Berkeley National Lab, UC Berkeley and Lawrence Berkeley National Lab, University of California, Berkeley and Lawrence Berkeley National Lab, UC Berkeley, University of California, Berkeley, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720