Extended x-ray absorption fine structure Debye-Waller factors. I. Monatomic crystals

Abstract

Debye-Waller factors in the extended x-ray absorption fine structure (EXAFS) are related to the mean-square fluctuations in interatomic distances, ${\sigma }_R^2$. Monte Carlo calculations of ${\sigma }_R^2$ based on lattice-dynamical models are presented for crystalline Cu, Fe, and Pt. The results are compared with correlated Einstein and Debye models, with experimental data and with the mean-square vibrational amplitudes ${u_{\hat{q}}}^2$ which enter the Debye-Waller factor in x-ray diffraction.