Ab initio calculations of inelastic losses and optical constants

Details Ab initio calculations of inelastic losses and optical constants Ab initio calculations of inelastic losses and optical constants

2006-01-11

arxiv.org/abs/cond-mat/0601241v1

Physics

Condensed Matter

Materials Science

10 pages, 4 figures, 1 Table

Scientific paper

Ab initio approaches are introduced for calculations of inelastic losses and vibrational damping in core level x-ray and electron spectroscopies. From the dielectric response function we obtain system-dependent self-energies, inelastic mean free paths, and losses due to multiple-electron excitations, while from the dynamical matrix we obtain phonon spectra and Debye-Waller factors. These developments yield various spectra and optical constants from the UV to x-ray energies in aperiodic materials, and significantly improve both the near edge and extended fine structure.

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