Phys. Rev. Lett. 90, 035504 (2003) - First-Principles Calculations of Pseudolocal Vibrational Modes: The Case of Cu and Cu Pairs in Si

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, and J. Weber

Phys. Rev. Lett. 90, 035504 – Published 23 January 2003

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.

Received 2 August 2002

DOI:https://doi.org/10.1103/PhysRevLett.90.035504

©2003 American Physical Society

Authors & Affiliations

S. K. Estreicher^* and D. West

Physics Department, Texas Tech University, Lubbock, Texas 79409-1051

Department of Natural Sciences, University of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom

S. Knack and J. Weber

Institut für Tieftemperaturphysik, Technische Universität Dresden, 01062 Dresden, Germany

^*Electronic address: stefan.estreicher@ttu.edu

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Vol. 90, Iss. 3 — 24 January 2003

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