Dresden 2006 – wissenschaftliches Programm
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HL: Halbleiterphysik
HL 57: Theory of electronic structure
HL 57.5: Vortrag
Freitag, 31. März 2006, 12:00–12:15, BEY 118
Calculation of non-resonant x-ray Raman spectra by real-space multiple-scattering — •Henning Sternemann1, Christian Sternemann1, Juha Aleksi Soininen2, and Metin Tolan1 — 1Exp. Physik I / DELTA, Universität Dortmund, 44221 Dortmund — 2Div. X-ray Physics, Dept. Physical Sciences, University of Helsinki, Finland
Non-resonant x-ray Raman scattering is a valuable tool to reveal detailed information on the structural and electronic properties of matter. Low energy absorption edges can be studied with a high incident x-ray energy. In order to extract information out of the measurements it is often necessary to use computer simulations. Whereas most bandstructure methods require periodic boundary conditions and small unit cells, an extension of the ab initio real-space multiple-scattering approach [1] to non-resonant x-ray Raman scattering [2] is not confined by this limitation. We present calculations of K- and L-edges for simple elements such as Na and Si as well as for more complex materials like doped silicon clathrates.
[1] A. L. Ankudinov et al. Phys. Rev. B65,
104107, (2002),
http://leonardo.phys.washington.edu/feff/
[2] J. A. Soininen et al. Phys. Rev. B72, 045136, (2005)