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

Lookup NU author(s): Professor Jon Goss


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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.

Publication metadata

Author(s): Estreicher SK, West D, Goss J, Knack S, Weber J

Publication type: Article

Publication status: Published

Journal: Physical Review Letters

Year: 2003

Volume: 90

Issue: 3

ISSN (print): 0031-9007

ISSN (electronic): 1079-7114

Publisher: American Physical Society


DOI: 10.1103/PhysRevLett.90.035504

Notes: Article no. 035504; 4 pages


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