Abstract
Molecular dynamics calculations on a model of NaNO2 in its orientationally disordered paraelectric phase are used to examine the coupling between translational phonon displacements and the anion orientations. The simulations are analyzed using the theory of Michel and coworkers. The extent of phonon-orientational coupling is measured by a wave vector dependent parameterΞ 2, whose behaviour is found to be influenced by changes in temperature. We show thatΞ 2=1 is equivalent to the Heine-McConnell condition for the formation of an incommensurate phase. While the interionic potential that we employ leads to a disordered crystal exhibiting many of the properties of NaNO2, inadequacies of the model are clearly evident.
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Lynden-Bell, R.M., Klein, M.L. & McDonald, I.R. Phonon-orientational coupling in sodium nitrite. Z. Physik B - Condensed Matter 54, 325–331 (1984). https://doi.org/10.1007/BF01485830
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DOI: https://doi.org/10.1007/BF01485830