Phonon self energy in transition metals

ORAL

Abstract

We present \emph{ab initio} calculations of the phonon self energy of transition metals obtained using second order many body perturbation theory.\footnote{S. Narasimhan and D. Vanderbilt, Phys. Rev. B, 43, 4541 (1991)} The code we have implemented\footnote{L. Chaput, A. Togo, I. Tanaka and G. Hug, submitted to Phys. Rev. B} use the symmetry properties of the phonon-phonon interactions to express the self energy as a sum over irreducible triplets. It is analogous to the reduction of integration to the irreducible part of the Brillouin zone for one particle properties. The self energy of transition metals is then calculated. We show that the Peierls approximation\footnote{R. E. Peierls, Quantum Theory of Solids, Oxford University Press,1964} is in fact reasonable for \emph{bcc} and \emph{fcc} metals, but fails for the \emph{hcp}. The decays paths of phonons producing the self energy is finally analyzed using surfaces of reciprocal space defined by conservation law.

Authors

  • Laurent Chaput

    IJL, UMR CNRS 7198, Nancy Universite, France

  • Atsushi Togo

    Department of Materials Science and Engineering, Kyoto University, Japan

  • Isao Tanaka

    Department of Materials Science and Engineering, Kyoto University, Japan

  • Gilles Hug

    LEM, UMR 104 ONERA-CNRS, ONERA, France