First-principles calculations of vibrational lifetimes and decay channels: Hydrogen-related modes in Si

D. West, S. K. Estreicher

Research output: Contribution to journalArticlepeer-review

55 Scopus citations

Abstract

The vibrational lifetimes and decay channels of local vibrational modes are calculated from first principles at various temperatures. Our method can be used to predict the temperature dependence of the lifetime of any normal mode in any crystal. We focus here on the stretch modes of H2*, HBC+, and VH•HV in Si. The frequencies are almost identical, but the lifetimes vary from 4 to 295 ps. The calculations correctly predict the lifetimes for T>50K and illustrate the critical importance of pseudolocal modes in the decay processes of high-frequency local vibrational modes.

Original languageEnglish
Article number115504
JournalPhysical Review Letters
Volume96
Issue number11
DOIs
StatePublished - 2006

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