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Phonon lifetimes from first-principles self-consistent lattice dynamics
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 44, 445401- p.Article in journal (Refereed) Published
Abstract [en]

Phonon lifetime calculations from first principles usually rely on time-consuming molecular dynamics calculations, or density functional perturbation theory where the zero-temperature crystal structure is assumed to be dynamically stable. Here is presented a new and effective method for calculating phonon lifetimes from first principles. This method is not limited to crystallographic phases stable at 0 K and provides a scheme more effective than most corresponding molecular dynamics calculations. The method is based on the recently developed self-consistent ab initio lattice dynamical method and is here tested by calculating the bcc phase phonon lifetimes of Li, Na, Ti and Zr as representative examples.

Place, publisher, year, edition, pages
2011. Vol. 23, no 44, 445401- p.
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Physical Sciences
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URN: urn:nbn:se:uu:diva-162687DOI: 10.1088/0953-8984/23/44/445401ISI: 000296714100005OAI: oai:DiVA.org:uu-162687DiVA: diva2:462477
Available from: 2011-12-07 Created: 2011-12-05 Last updated: 2017-12-08Bibliographically approved

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Souvatzis, Petros

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