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

Research output: Contribution to journalArticle

Abstract

Pseudolocal vibrational modes (pLVMs) are defect-related vibrational modes which are localized despite being below the phonon maximum. Such modes are sometimes seen as phonon replicas in photoluminescence spectra. The pLVMs associated with two copper-related defects are calculated from first-principles density-functional theory in periodic supercells. The localization of the pLVMs is quantified using the magnitude of the eigenvectors of the dynamical matrix.

Original languageEnglish
Pages (from-to)4
Number of pages1
JournalPhysical Review Letters
Volume90
Issue number3
DOIs
StatePublished - 2003

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