Anharmonic Debye-Waller factors using quantum statistics
- 14 April 1976
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 9 (7) , 1145-1158
- https://doi.org/10.1088/0022-3719/9/7/006
Abstract
Anharmonic Debye-Waller factors and thermal smearing functions are derived for all temperatures in the one-particle-potential (OPP) model of vibrations by applying a perturbed density-matrix expansion about the harmonic case. Where possible, general results appropriate to sites of arbitrary symmetry are described, while the important case of sites possessing cubic point-group symmetry is investigated in detail. A useful finding is that the OPP model appears capable of describing the temperature dependence of anharmonic Debye-Waller factors at least down to Theta M/4, while the previous classical approaches begin to fail, as expected, at about Theta M, where Theta M is the Debye characteristic temperature.Keywords
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