Category:XAS: Difference between revisions
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== Theoretical background == | == Theoretical background == | ||
*Theoretical backroung for XAS calculations: | *Theoretical backroung for XAS calculations: [[Supercell core-hole theory]]. | ||
== How to == | == How to == | ||
Revision as of 10:17, 18 February 2025
X-ray absorption spectroscopy (XAS) 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 (SCH) method [1].
- Bethe-Salpeter equation (BSE) method.
To get familiarized with XAS calculations one should read the theory behind the method and do the following tutorial: XAS - Tutorial. A how to for the supercell core-hole method gives an overview of the steps needed to perform the calculations.
Theoretical background
- Theoretical backroung for XAS calculations: Supercell core-hole 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.