[Wien] XMCD for Mn

[prasenjit roy]

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
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