First-principles calculations of pseudolocal vibrational modes: the case of Cu and Cu pairs in Si.
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.
Estreicher
S K
SK
Physics Department, Texas Tech University, Lubbock, Texas 79409-1051, USA. stefan.estreicher@ttu.edu
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Goss
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Knack
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Weber
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