Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory

Alberto Debernardi, Stefano Baroni, and Elisa Molinari
Phys. Rev. Lett. 75, 1819 – Published 28 August 1995
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Abstract

The anharmonic lifetimes of zone-center optical phonons in C, Si, and Ge are calculated along with their temperature and pressure dependences, using third-order density-functional perturbation theory. Our basic ingredients are by-products of a standard linear-response calculation of phonon dispersions in the harmonic approximation, resulting in a similarly good agreement with experiments. The microscopic mechanisms responsible for the decay are revealed and shown to be different for different materials and to depend sensitively on the applied pressure.

  • Received 14 April 1995

DOI:https://doi.org/10.1103/PhysRevLett.75.1819

©1995 American Physical Society

Authors & Affiliations

Alberto Debernardi1,2, Stefano Baroni1,2,3, and Elisa Molinari1,4

  • 1Istituto Nazionale di Fisica della Materia (INFM)
  • 2Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Beirut 2-4, 34014 Trieste, Italy
  • 3Centre Européen de Calcul Atomique et Moleculaire (CECAM), ENS-Lyon, 46 Allée d'Italie, 69007 Lyon, France
  • 4Dipartimento di Fisica, Università di Modena, Via Campi 213/a, I-41100 Modena, Italy

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Issue

Vol. 75, Iss. 9 — 28 August 1995

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