### Abstract

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 {Cu_{s}, Cu_{i}} 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 Cu_{s} and the orthorhombic {Cu_{s}, Si, Cu_{s}} complex show that neither exhibits pLVMs with more than ∼20% localization.

Original language | English |
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Article number | 035504 |

Pages (from-to) | 035504/1-035504/4 |

Journal | Physical Review Letters |

Volume | 90 |

Issue number | 3 |

State | Published - Jan 24 2003 |

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## Cite this

Estreicher, S. K., West, D., Goss, J., Knack, S., & Weber, J. (2003). First-principles calculations of pseudolocal vibrational modes: The case of Cu and Cu pairs in Si.

*Physical Review Letters*,*90*(3), 035504/1-035504/4. [035504].