Anharmonic EXAFS and its Parameters of HCP Crystals: Theory and Comparison to Experiment

Nguyen Van Hung, Dao Xuan Viet
Author affiliations

Authors

  • Nguyen Van Hung VNU
  • Dao Xuan Viet

DOI:

https://doi.org/10.15625/0868-3166/14/2/10697

Abstract

A new theory for ab initio calculation of the anharmonic Extended X-ray Absorption Fine Structure (EXAFS) and its parameters of hcp crystals has been developed based on the single- shell model. Analytical expressions for the anharmonic contributions to the amplitude and to the phase of EXAFS and a new anharmonic factor have been derived. The EXAFS cumulant expressions are formulated based on the anharmonic correlated Einstein model. The EXAFS function and its parameters contain anharmonic effects at high temperature and appoach those of the harmonic model at low temperature. Numerical results for Zn agree well with the experimental values.

Downloads

Download data is not yet available.

Downloads

Published

07-09-2007

How to Cite

[1]
N. V. Hung and D. X. Viet, “Anharmonic EXAFS and its Parameters of HCP Crystals: Theory and Comparison to Experiment”, Comm. Phys., vol. 14, no. 2, pp. 74–83, Sep. 2007.

Issue

Vol. 14 No. 2 (2004)

Section

Papers

License

Communications in Physics is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

Copyright on any research article published in Communications in Physics is retained by the respective author(s), without restrictions. Authors grant VAST Journals System (VJS) a license to publish the article and identify itself as the original publisher. Upon author(s) by giving permission to Communications in Physics either via Communications in Physics portal or other channel to publish their research work in Communications in Physics agrees to all the terms and conditions of https://creativecommons.org/licenses/by-sa/4.0/ License and terms & condition set by VJS.