Phonon dispersion relations and softening in photoexcited bismuth from first principles

É. D. Murray, S. Fahy, D. Prendergast, T. Ogitsu, D. M. Fritz, and D. A. Reis
Phys. Rev. B 75, 184301 – Published 2 May 2007

Abstract

The phonon dispersion relations for equilibrium and photoexcited bismuth are calculated from first-principles density-functional perturbation theory, with constrained occupation of excited electronic states. The dependence of phonon frequency on photoexcited electron-hole plasma density is found for modes throughout the Brillouin zone. The resulting phonon dispersion curves are in good agreement with available neutron-scattering data for the equilibrium occupation of electronic bands. We find the effect of phonon softening by the electron-hole plasma to be substantially larger in the optical modes than in the acoustic modes throughout the Brillouin zone.

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  • Received 11 October 2006

DOI:https://doi.org/10.1103/PhysRevB.75.184301

©2007 American Physical Society

Authors & Affiliations

É. D. Murray1, S. Fahy1,2, D. Prendergast3, T. Ogitsu3, D. M. Fritz2, and D. A. Reis2

  • 1Tyndall National Institute and Department of Physics, University College, Cork, Ireland
  • 2FOCUS Center, University of Michigan, Ann Arbor, Michigan 48109-1040, USA
  • 3Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550, USA

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Issue

Vol. 75, Iss. 18 — 1 May 2007

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