Simple Scheme for Deriving Atomic Force Constants: Application to SiC
- 28 June 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 48 (26) , 1846-1849
- https://doi.org/10.1103/physrevlett.48.1846
Abstract
A scheme is presented for deriving atomic force constants that is fairly accurate, yet simple enough to allow determination of the dynamical matrix of bulk solids, relaxed and reconstructed surfaces, defects, etc. For illustrative purposes, the method is applied to bulk SiC to predict the phonon dispersion curves throughout the entire Brillouin zone, and to a carbon vacancy in SiC to study the change of atomic force constants due to atomic relaxations.Keywords
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