Non-equilibrium dynamics for impurities in semiconductors

S. K. Estreicher, D. Backlund, T. M. Gibbons

Research output: Contribution to journalArticlepeer-review


This paper summarizes the 'first-principles' calculations of the vibrational properties of impurities, which are critical to the optical identification of defects. The issue of temperature control for non-equilibrium molecular dynamics (NEMD) is discussed. Applications of NEMD include the calculations of the temperature-dependence of vibrational lifetimes and of the thermal conductivity of semiconductors as a function of their impurity content.

Original languageEnglish
Pages (from-to)4337-4340
Number of pages4
JournalPhysica B: Condensed Matter
Issue number22
StatePublished - Dec 1 2009


  • Non-equilibrium molecular dynamics
  • Optical and thermal properties of impurities
  • Theory


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