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

doi:10.1103/PhysRevLett.90.035504

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

Physics

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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 language	English
Pages (from-to)	4
Number of pages	1
Journal	Physical Review Letters
Volume	90
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevLett.90.035504
State	Published - 2003

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title = "First-Principles Calculations of Pseudolocal Vibrational Modes: The Case of Cu and Cu Pairs in Si",

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.",

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AU - Knack, S.

AU - Weber, J.

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AB - 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.

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First-Principles Calculations of Pseudolocal Vibrational Modes: The Case of Cu and Cu Pairs in Si

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