Vibrational properties of H-related defects in silicon

J. M. Pruneda, J. Junquera, J. Ferrer, P. Ordejón, S. K. Estreicher

Research output: Contribution to journalArticle

Abstract

We apply a new development of density functional perturbation theory to study the vibrational properties of hydrogen-containing complexes in silicon. A conjugate gradient algorithm within the SIESTA package is used to relax the atomic structure of the complexes. Then, the dynamical matrix of the entire supercell is computed analytically and diagonalized, leading to a complete vibrational spectrum. Results for hydrogen dimers, IH2, VHn (n = 1,2,3,4) and V2H6 defects are presented.

Original languageEnglish
Pages (from-to)147-150
Number of pages4
JournalPhysica B: Condensed Matter
Volume308-310
DOIs
StatePublished - Dec 2001

Keywords

  • Hydrogen
  • Local vibrational modes
  • Silicon

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