Ab initio calculations of inelastic losses and optical constants

Rehr, J. J.; Kas, J. J.; Prange, M. P.; Vila, F. D.; Ankudinov, A. L.; Campbell, L. W.; Sorini, A. P.

Ab initio calculations of inelastic losses and optical constants

Authors

Description

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.
10 pages, 4 figures, 1 Table