Title of article
Account of three-body interactions in the lattice dynamics method
Author/Authors
Krupskii، نويسنده , , Dmitrii S. and Subbotin، نويسنده , , Oleg S. and Belosludov، نويسنده , , Vladimir R.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
4
From page
225
To page
228
Abstract
The lattice dynamics method is extended with the account of three-body interaction potential in the harmonic approximation. Analytic expressions for the force constants and dynamical matrix elements are presented. Dynamical matrix element responsible for indirect interaction of atoms is single out. Modeling calculations of phonon spectra at the center of Brillouin zone for empty silicon clathrate structures Si34 and Si46 have been performed.
Keywords
three-body interaction , Dynamical matrix , three-body potential , Silicon clathrate , lattice dynamics
Journal title
Computational Materials Science
Serial Year
2006
Journal title
Computational Materials Science
Record number
1681603
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