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Abstract:
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An anharmonic correlated Einstein model is derived for local vibrational amplitudes in x-rayabsorption
fine structure (XAFS) that takes into account all near neighbors of absorber and backscattering
atoms. The model is based on quantum thermodynamic perturbation theory and includes anharmonic effects
based on empirical potentials. Calculations are presented for the second and third cumulants in XAFS as
well as the net thermal expansion and thermal expansion coefficient. This model avoids full lattice
dynamical calculations yet provides reasonable agreement with experiment. The generalization to
displacement-displacement correlation functions and multiple-scattering Debye-Waller factors is also
discussed. |