Phonon satellite bands in the spectral function of ZnO from first principles

POSTER

Abstract

We present first-principles studies of the spectral function of ZnO near the Fermi level due to electron-phonon coupling. We first compute the self energy using the Dyson-Migdal theory [1]. The computed zero-point renormalization reduces the band gap by about 150 meV. However, the positions of the satellite peaks in the spectral function from the Dyson-Migdal theory deviate from the experimental spectra, and the theory does not yield peaks associated with multiple-phonon absorption/emission. On the other hand, the cumulant approach [2,3,4] provides a better agreement with experiment in terms of satellite spacing and multiple satellite peaks. We find that the satellite energy spacing agrees with the highest energy LO phonon mode, which confirms that satellite structure is induced by strong polar electron-phonon coupling.

[1] G. Antonius, S. Ponce E. Lantagne-Hurtubise., G. Auclair, X. Gonze and M. Cote, Phys. Rev. B 92, 085137 (2015).
[2] J. J. Kas, J. J. Rehr, and L. Reining, Phys. Rev. B 90, 085112(2014).
[3] S. M. Story, J. J. Kas, F. D. Vila, M. J. Verstraete, and J. J. Rehr, Phys. Rev. B 90, 195135 (2014).
[4] A. Riss, S. Wickenburg, L. Z. Tan, A. Zettle, F. R. Fischer, Steven G. Louie, M. F. Crommie, et al., ACS Nano, 8, 5395 (2014).

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Presenters

  • Yang-hao Chan

    Institute of Atomic and Molecular Sciences, Academia Sinica, Department of Physics, UC Berkeley, Inst of Atomic and Molecular Sciences, Academia Sinica, Institute of Physics Academia, Sinica

Authors

  • Yang-hao Chan

    Institute of Atomic and Molecular Sciences, Academia Sinica, Department of Physics, UC Berkeley, Inst of Atomic and Molecular Sciences, Academia Sinica, Institute of Physics Academia, Sinica

  • Gabriel Antonius

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

  • 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