Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
Résumé
The vibrational Infrared (IR) and Raman spectra of seven substitutional defects in bulk silicon are computed, by using the quantum mechanical CRYSTAL code, the supercell scheme, an all electron Gaussian type basis set and the B3LYP functional.
Domaines
Chimie théorique et/ou physique| Origine | Fichiers produits par l'(les) auteur(s) |
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