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.
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References
J. Michielsen, P. Woerlee, F. v. d. Graaf and J. A. A. Ketelaar, J. of Non-Cryst. Solids 101, 101–110 (1988).
P. M. RogerA. J. Stone and D. J. Tildesley, Chem. Phys. Let. 145, 365 (1988).
P. A. Madden and J. A. Board, J. Chem. Soc. Fara. Trans. II 83, 1891 (1987).
K. O. McClean and C. S. Smith, J. Phys. Chem. Solids 33, 275 (1972).
A. Rastogi, J. P. Hawranek and R. P. Lowndes, Phys. Rev. B. 9, 1938 (1973)
R. P. Lowndes and D. H. Martin, Proc. Roy. Soc. A. 308, 473 (1969).
See e.g., C. Kittel, Introduction to Solid State Physics, 5th edition, (John Wiley and Sons, New York, 1976), p. 92.
M. P. Tosi, Sol. St. Phys. 16, 1 (1964).
L. Pauling, The Nature of the Chemical Bond, (Cornell University Press, Ithaca, NY, 2nd edn., 1940).
M. J. L. Sangster and M. Dixon, Advances in Physics 25, 247 (1976).
M. Born and J. E. Mayer, Z. Phys. 75, 1 (1932).
D. Cubicciotti, J. Chem. Phys. 31, 1646 (1959).
M. F. C. Ladd, J. of Chem. Phys. 60, 1954 (1974).
R. F. Wallis and M. Balkanski, Many Body Aspects of Solid State Spectroscopy (North- Holland Physics, New York, 1986), p. 49.
Acknowledgement
This work was supported by DARPA contract No. N00014-88-K-0392.
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Deppe, J., Balkanski, M., Wallis, R.F. et al. Molecular Dynamics Study of the Lattice Vibration Contribution to the Frequency-Dependent Dielectric Constant of Lithium Iodide. MRS Online Proceedings Library 210, 131–136 (1990). https://doi.org/10.1557/PROC-210-131
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DOI: https://doi.org/10.1557/PROC-210-131