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Molecular Dynamics Study of the Lattice Vibration Contribution to the Frequency-Dependent Dielectric Constant of Lithium Iodide

Published online by Cambridge University Press:  28 February 2011

J. Deppe ,
M. Balkanski ,
R. F. Wallis  and
A. McGurn
J. Deppe
Affiliation:
Physics Department, University of California, Irvine Irvine, California 92717
M. Balkanski
Affiliation:
Laboratoire de Physique des SolidesUniversité Pierre et Marie Curie4 Place Jussieu, 75252 Paris Cédex 05, France
R. F. Wallis
Affiliation:
Physics Department, University of California, Irvine Irvine, California 92717
A. McGurn
Affiliation:
Department of PhysicsWestern Michigan UniversityKalamazoo, Michigan 49008-5151
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Abstract

A molecular dynamics simulation has been performed on the crystal lithium iodide, LiI. A rigid ion potential was used with parameters fit to thermal expansion, isothermal compressibility, lattice energy and the frequency of the transverse optical mode at the zone center. The current-current correlation function has been calculated at T = 200K and 400K, and from this the absorption and dispersion have been obtained. Anharmonic broadening is observed at the higher temperature.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 210: Symposium L – Solid State Ionics II , 1990 , 131
Copyright
Copyright © Materials Research Society 1991

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