How to ... use ABINIT for XANES (XAS, ELNES) spectra ...

Some of the most commonly heard questions in the Abinit Community, along with answers. (Read only)
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gonze
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Joined: Fri Aug 14, 2009 8:29 pm

How to ... use ABINIT for XANES (XAS, ELNES) spectra ...

Post by gonze » Wed Jan 20, 2010 12:37 pm

[From Andrey Chibisov :
How compare of the experimental XANES (XAS, ELNES, etc.) spectra with computation PDOS (partial densities of states)?
Whereas XANES have the limit (100-300eV), and PDOS limit (0-20 eV).]

Dear Andrey,

I am not an expert with XANES, but you should have a look at the following
papers that present results of core-level spectroscopies using ABINIT :

Calculations of the transport properties within the PAW formalism
[Note that although not apparent from the title, it includes description of XANES spectrum]
High Energy Density Physics 6 (2010) 84–88
S. Mazevet*, M. Torrent, V. Recoules, F. Jollet

Calculation of C1s core-level shifts in poly(ethylene terephthalate) and comparison with X-ray photoelectron spectroscopy.
Y. Travaly, D. Vanderbilt and X. Gonze. Phys. Rev. B 61, 7716-7721 (2000).

Nitrogen incorporation at Si(001)-SiO2 interfaces : relation between N 1s core-level shifts and microscopic structure.
G.-M. Rignanese, A. Pasquarello, J.-C. Charlier, X. Gonze, and R. Car.
Phys. Rev. Lett. 79, 5174-5177 (1997).

Note that there are more sophisticated approach to XANES (including many-body
perturbation theory), that are not available in ABINIT.

Best wishes,
Xavier

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