First-principles calculations of pseudolocal vibrational modes: The case of Cu and Cu pairs in Si

S. K. Estreicher, D. West, J. Goss, S. Knack, J. Weber

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Abstract

The first-principles calculations of pseudolocal vibrational modes (pLVMs) associated with copper and Cu pairs in Si is presented. Thus, the calculated properties of the {Cus, Cui} pair include the measured symmetry and binding energy, and the phonon replicas seen by photoluminescence (PL) are identified. The analysis of the dynamical matrices of the tetrahedral Cus and the orthorhombic {Cus, Si, Cus} complex show that neither exhibits pLVMs with more than ∼20% localization.

Original languageEnglish
Article number035504
Pages (from-to)035504/1-035504/4
JournalPhysical Review Letters
Volume90
Issue number3
StatePublished - Jan 24 2003

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