Open AccessTheoretical study of the non‐local optical potential in EXAFS spectra
Author(s) -
Hatada Keisuke,
Fujikawa Takashi,
Hedin Lars
Publication year - 2001
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049500019221
Subject(s) - extended x ray absorption fine structure , spectral line , valence (chemistry) , diffraction , absorption spectroscopy , amplitude , x ray photoelectron spectroscopy , atomic physics , absorption edge , chemistry , molecular physics , physics , optics , condensed matter physics , band gap , nuclear magnetic resonance , organic chemistry , astronomy
We study the optical potential effects on the extended x‐ray absorption fine structure (EXAFS) and x‐ray photoelectron diffraction (XPD) spectra. For the valence electron optical potential we use a local density approximation because the charge density changes fairly slowly, whereas we use a non‐local optical potential for the core electron part based on GW‐approximation. In the Br K‐edge EXAFS spectra the present optical potential gives rise to the phase difference and the amplitude reduction; the agreement with the experimental result is excellent. In the N‐1s XPD spectra for N 2 /Ni(100), the spherical wave effects enhance the effects due to the optical potential.