FUNDAMENTALNAYA
I PRIKLADNAYA MATEMATIKA

(FUNDAMENTAL AND APPLIED MATHEMATICS)

2009, VOLUME 15, NUMBER 6, PAGES 151-166

**Numerical simulation of the resonant forbidden Bragg reflection in Ge**

A. P. Oreshko

V. E. Dmitrienko

E. N. Ovchinnikova

Abstract

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The "forbidden" reflections are observed in the synchrotron radiation
diffraction when the energy of incident radiation is close to the
absorption edges in crystals.
In the present paper, a new method for calculations of the
thermal-motion-induced forbidden reflections intensity is proposed.
It includes two steps: the simulation of the temporary atomic
displacements with the help of the \textit ab initio molecular
dynamics followed by the quantum-mechanical calculations of the
resonant scattering amplitude for various configurations.
This technique is applied to the calculation of the 600 reflection
thermal behavior in Ge and gives an adequate quantitative fitting of
experimental data.
The proposed simulation method of the thermal-motion-induced forbidden
reflections is available for any crystal structure and promises to
explain many results obtained up to now at the synchrotrons.

Location: http://mech.math.msu.su/~fpm/eng/k09/k096/k09611h.htm

Last modified: October 13, 2010