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First-principles study of phonon linewidths in noble metals

Tang, Xiaoli and Fultz, B. (2011) First-principles study of phonon linewidths in noble metals. Physical Review B, 84 (5). Art. No. 054303. ISSN 1098-0121 . https://resolver.caltech.edu/CaltechAUTHORS:20110826-085225564

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1103/PhysRevB.84.054303 DOIArticle
http://link.aps.org/doi/10.1103/PhysRevB.84.054303PublisherArticle
ORCID:
AuthorORCID
Fultz, B.0000-0002-6364-8782
Additional Information:© 2011 American Physical Society. Received 21 March 2011; revised 25 May 2011; published 9 August 2011. This work was supported by the Department of Energy through the Basic Energy Sciences Grant No. DE-FG02-03ER46055, and benefitted from DANSE software developed under NSF Grant No. DMR-0520547.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-03ER46055
NSFDMR-0520547
Issue or Number:5
Classification Code:PACS: 63.20.kg, 63.20.dk
Record Number:CaltechAUTHORS:20110826-085225564
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20110826-085225564
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:25113
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:12 Sep 2011 15:34
Last Modified:03 Oct 2019 03:03

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