XAS theory: Difference between revisions
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X-ray absorption near-edge spectroscopy (XANES) is a very strong (and experimentally heavily used) method for the characterization of materials. | |||
The simulation involves the excitation of a core electron into valence/conduction bands. Since for most semiconductors and insulators the electron stays strongly localized on the atom, the inclusion electron-hole interactions in the calculations is absolutely crucial. For this means two methods are mainly used: | |||
*Super-cell core-hole (SCH) method. | |||
*Bethe-Salpeter equation (BSE) method. | |||
== Super-cell core-hole mehod == | |||
Revision as of 09:38, 26 March 2019
X-ray absorption near-edge spectroscopy (XANES) is a very strong (and experimentally heavily used) method for the characterization of materials. The simulation involves the excitation of a core electron into valence/conduction bands. Since for most semiconductors and insulators the electron stays strongly localized on the atom, the inclusion electron-hole interactions in the calculations is absolutely crucial. For this means two methods are mainly used:
- Super-cell core-hole (SCH) method.
- Bethe-Salpeter equation (BSE) method.