[Wien] XMCD for Mn

[Fecher, Gerhard]

You have to couple the core hole with the open 3d shell, that is not possible with Wien, and I guess in none of the DFT codes.

Check the work of Thole, van der Laan, de Groot (just search for them on Phys Rev) to learn about multipletts, then you will figure out what is going on in the spectra.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "prasenjit roy [prasenjit1988 at gmail.com]
Gesendet: Montag, 15. Juli 2013 10:37
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] XMCD for Mn

Dear Prof Blaha and Wien2K users,


            Recently I was using Wien2k 12.1 for calculating the XMCD spectra of various systems. But it is well established that for Mn-atom the L23-XMCD signal has 3 peaks instead of 2. One example is shown here : (J. AM. CHEM. SOC. 2002, 124 , 9894-9898). The third peak generally found in between L2 and L3 peak, at 643 eV and has the same sign as L3 peak.
            Now the problem I faced is described below. I used 1/2 core hole for Mn atom and a 2x2x2 supercell, but the third peak was missing. Since the value of local moment depends a lot on that peak, it is very necessary to reproduce the peak in WIEN2K. Some people described that the extra peak is originating from different valence state. So How can I obtain the correct spectra? Do I need to use Bethe-Salpeter equations for that purpose or something else?
             I Will be very much thankful to yuo if you kindly give me some suggestions. Thank you very much.

Your sincerely,
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805