First-principles study of phonon linewidths in noble metals

Xiaoli Tang and B. Fultz
Phys. Rev. B 84, 054303 – Published 9 August 2011

Abstract

Phonon lifetimes in Cu, Ag, and Au at low and high temperatures were calculated along high symmetry directions using density functional theory combined with second-order perturbation theory. Both harmonic and third-order anharmonic force constants were computed using a supercell small displacement method, and the two-phonon densities of states were calculated for all three-phonon processes consistent with the kinematics of energy and momentum conservation. A nonrigorous Grüneisen model with no q-dependence of the anharmonic coupling constants offers a simple separation of the potential and the kinematics, and proved semiquantitative for Cu, Ag, and Au. A rule is reported for finding the most anharmonic phonon mode in fcc metals.

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  • Received 21 March 2011

DOI:https://doi.org/10.1103/PhysRevB.84.054303

©2011 American Physical Society

Authors & Affiliations

Xiaoli Tang and B. Fultz

  • Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, USA

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Issue

Vol. 84, Iss. 5 — 1 August 2011

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