Ab initio calculation of the phonon frequencies in silicon using small atomic clusters
- 20 May 1987
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 20 (14) , L271-L273
- https://doi.org/10.1088/0022-3719/20/14/002
Abstract
An ab initio pseudopotential local density functional calculation is performed on Si5H12 to determine its equilibrium structure and the energy for a number of slightly distorted structures. The parameters of a Keating potential are then found by a least-squares fitting to these energies. The photon frequencies of the bulk solid are derived from this potential and found to be in reasonably good agreement with the experimental results.Keywords
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