Category:XAS: Difference between revisions
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XANES is a very strong (and experimentally heavily used) method for the characterization of materials. | 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 the electron stays strongly localized on the atom for most semiconductors and insulators, the inclusion of electron-hole interactions in the calculations is absolutely crucial. Two methods are mainly used: | The simulation involves the excitation of a core electron into valence/conduction bands. Since the electron stays strongly localized on the atom for most semiconductors and insulators, the inclusion of electron-hole interactions in the calculations is absolutely crucial. Two methods are mainly used: | ||
*[Supercell core-hole (SCH) method|Supercell core-hole theory] {{cite|karsai:prb:2018}}. | *[[Supercell core-hole (SCH) method|Supercell core-hole theory]] {{cite|karsai:prb:2018}}. | ||
*Bethe-Salpeter equation (BSE) method. | *Bethe-Salpeter equation (BSE) method. | ||
Revision as of 09:17, 18 February 2025
X-ray absorption spectroscopy (XAS) comes in many flavors. One of the most important is X-ray absorption near-edge spectroscopy (XANES). 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 the electron stays strongly localized on the atom for most semiconductors and insulators, the inclusion of electron-hole interactions in the calculations is absolutely crucial. Two methods are mainly used:
- Supercell core-hole theory [1].
- Bethe-Salpeter equation (BSE) method.
To get familiarized with XAS or XANES calculations one should read the theory behind the method and do the following tutorial: XAS - Tutorial. The how to gives an overview of the steps needed to perform XAS calculations within the super cell.
Theoretical background
- Theoretical backroung for XAS calculations: XAS theory.
How to
- XAS (XANES) spectra from the super-cell core-hole method: SCH calculations.
Tutorial
- Tutorial to perform XAS calculations: XAS - Tutorial.
Pages in category "XAS"
The following 12 pages are in this category, out of 12 total.