First-principles theory of the temperature dependence of vibrational lifetimes for light impurities in Si

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Abstract

First-principles theory in Si periodic supercells is used to calculate the vibrational lifetime of the asymmetric stretch of bond-centered hydrogen (H +BC) as a function of temperature. We discuss the method used to calculate lifetimes and introduce a general method to simulate the background temperature of a supercell in equilibrium without thermalization or thermostat.

Original languageEnglish
Pages (from-to)963-965
Number of pages3
JournalPhysica B: Condensed Matter
Volume376-377
Issue number1
DOIs
StatePublished - Apr 1 2006
EventProceedings of the 23rd International Conference on Defects in Semiconductors -
Duration: Jul 24 2005Jul 29 2005

Keywords

  • Hydrogen in Si
  • Molecular dynamics
  • Theory
  • Vibrational lifetimes

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