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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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References

[1] Michielsen, J., Woerlee, P., Graaf, F. v.d. and Ketelaar, J. A. A., J. of Non-Cryst. Solids 101, 101–110 (1988).Google Scholar
[2] Roger, P. M. Stone, A. J. and Tildesley, D. J., Chem. Phys. Let. 145, 365 (1988).CrossRefGoogle Scholar
[3] Madden, P. A. and Board, J. A., J. Chem. Soc. Fara. Trans. II 83, 1891 (1987).CrossRefGoogle Scholar
[4] McClean, K. O. and Smith, C. S., J. Phys. Chem. Solids 33, 275 (1972).CrossRefGoogle Scholar
[5] Rastogi, A., Hawranek, J. P. and Lowndes, R. P., Phys. Rev. B. 9, 1938 (1973)CrossRefGoogle Scholar
[6] Lowndes, R. P. and Martin, D. H., Proc. Roy. Soc. A. 308, 473 (1969).Google Scholar
[7] See e.g., Kittel, C., Introduction to Solid State Physics, 5th edition, (John Wiley and Sons, New York, 1976), p. 92.Google Scholar
[8] Tosi, M. P., Sol. St. Phys. 16, 1 (1964).CrossRefGoogle Scholar
[9] Pauling, L., The Nature of the Chemical Bond, (Cornell University Press, Ithaca, NY, 2,d edn., 1940).Google Scholar
[10] Sangster, M. J. L. and Dixon, M., Advances in Physics 25, 247 (1976).CrossRefGoogle Scholar
[11] Born, M. and Mayer, J. E., Z. Phys. 75, 1 (1932).CrossRefGoogle Scholar
[12] Cubicciotti, D., J. Chem. Phys. 31, 1646 (1959).CrossRefGoogle Scholar
[13] Ladd, M. F. C., J. of Chem. Phys. 60, 1954 (1974).CrossRefGoogle Scholar
[14] Wallis, R. F. and Balkanski, M., Many Body Aspects of Solid State Spectroscopy (North- Holland Physics, New York, 1986), p. 49.Google Scholar