A lattice dynamical shell model for crystals with molecules having fixed multipole moments
- 28 July 1977
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 10 (14) , 2527-2546
- https://doi.org/10.1088/0022-3719/10/14/008
Abstract
The shell model for molecular crystals proposed and tested by Luty and Pawley (1975) has been extended, and is now appropriate for molecules which have a dipole (or higher) moment in the free state. The equations are given whereby the extra interactions between the fixed molecular moments and the induced moments can be added to the dynamical matrix. It is hoped that the equations are in a form clear enough for easy programming. The necessary extension of the Ewald transformation from that given by Born and Huang (1954) to higher orders is given.Keywords
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