J. Phys. IV France 7 (1997) C2-225-C2-2269
Ab Initio Calculations of EXAFS Debye-Waller Factors for Two- and Three-Dimensional CrystalsT. Miyanaga1, H. Katsumata2, T. Fujikawa3 and T. Ohta2
1 Faculty of Science, Hirasaki University, Hirosaki, Aomori 036, Japan
2 Faculty of Science, University of Tokyo, Bunkyo-ku, Tokyo 113, Japan
3 Faculty of Science, Chiba University, Inage-ku, Chiba 263, Japan
We study the temperature dependences of EXAFS Debye-Waller factors for two- and three-dimensional high symmetric crystals based on the previously developed first principle quantum statistical theory. The nearest neighbor interatomic potential is taken into account by use o f the anharmonic Morse potential. Availability of Debye and Einstein approximation is investigated for a two- and three-dimensional diatomic model. The harmonic Debye-Waller factors for first and second-shell atoms are calculated, and we find quite similar behaviors to those for one-dimensinal crystals.
© EDP Sciences 1997