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.
Anharmonic phonon lifetimes in semiconductors from density-functional perturbation theory / A., Debernardi; S., Baroni; Molinari, Elisa. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - STAMPA. - 75:(1995), pp. 1819-1822.
Anharmonic phonon lifetimes in semiconductors from density-functional perturbation theory
MOLINARI, Elisa
1995
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.Pubblicazioni consigliate
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