Open AccessQuantum statistical approach to Debye–Waller factor in EXAFS: application to monatomic fcc systems
Author(s) -
Katsumata Hiroaki,
Miyanaga Takafumi,
Yokoyama Toshihiko,
Fujikawa Takashi,
Ohta Toshiaki
Publication year - 2001
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049500016575
Subject(s) - monatomic ion , extended x ray absorption fine structure , debye–waller factor , lattice (music) , monatomic gas , condensed matter physics , ab initio quantum chemistry methods , materials science , ab initio , physics , scattering , quantum mechanics , absorption spectroscopy , molecule , acoustics
Temperature dependence of the Debye–Waller factors in EXAFS is studied for monatomic fcc lattice by use of the perturbation approach in terms of temperature Green's function. We apply the theory to the temperature dependence of EXAFS for Kr and Ni crystals. Furthermore we make a comparison among sc, bcc and fcc lattices for the present ab initio calculations.