Local vibrational modes of impurities in diamond
- 15 December 1994
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (23) , 16905-16913
- https://doi.org/10.1103/physrevb.50.16905
Abstract
Local vibrational modes induced by defect complexes involving nitrogen and silicon impurities in different configurations are calculated using Keating potentials in a supercell model. Both the frequency and the vibrational amplitudes of atoms in the complexes are determined for each mode. It is found that defect complexes involving interstitial impurities produce high-frequency localized modes and substitutional impurities produce low-frequency quasilocalized modes. The bond-center Si interstitial is found to have higher lattice energy than the substitutional Si-vacancy pair complex, and hence is less stable. Suggestive atomic models are given based on the present calculations.Keywords
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