[Wien] Ambiguity in instructions for XPS/XAS/TELNES

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Feb 16 14:40:05 CET 2017 

If this is O-K edge, then one can keep NE in in2 file constant and 
neutralize in mixer (inm).
I think this option is mentioned somewhere for cases when the first 
unoccupied states have a very wrong character as supposed from the 
dipole selection rule.

Am 16.02.2017 um 00:38 schrieb Laurence Marks:
> Thanks. The postdoc is running cases (NiO supercell) which are not
> completed yet; there are differences but I will wait.What concerns me a
> little is that no matter what type of core hole one uses, the extra
> electron added in case.in2 will go into the minority d unless fsm is used.
>
> On Wed, Feb 15, 2017 at 3:56 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     I do not have real experience with this and I don't think there are
>     "global" rules, but one has to consider the specific case.
>
>     I guess in most cases it does not matter which spin you select for the
>     core hole. The important thing is the coulomb potential, which is
>     modified due to a missing electron. The exchange effect should be small.
>
>     I could imagine (without real experience) that this could be important
>     for more localized cases like in 3d or in particular 4f elements,
>     because the 4f valence electrons are spatially in a similar region as a
>     higher core electron and thus direct exchange effects can happen.
>
>     In any case, typically XAS of localized 3d or 4f electron systems is not
>     well described by the simple core-hole approach, since multiplet effects
>     dominate the L2,3 or M4,5 spectra.
>
>     PS: Did you really see a spin change depending on a up/dn or
>     "non-magnetic" hole ?
>
>     Am 15.02.2017 um 17:41 schrieb Laurence Marks:
>     > Also...there might be a deeper problem since if one uses an "up" core
>     > hole, unless FSM is used the final state can have a spin change.
>     >
>     > On Tue, Feb 14, 2017 at 4:24 PM, Laurence Marks
>     > <L-marks at northwestern.edu <mailto:L-marks at northwestern.edu>
>     <mailto:L-marks at northwestern.edu <mailto:L-marks at northwestern.edu>>>
>     wrote:
>     >
>     >     I think there is a slightly ambiguity for spin-polarized cases in
>     >     the UG. I don't see mention that one has to carefully setup
>     >     case.incup/case.incdn for the core hole (or fractional hole). From
>     >     what I can see it does not seem like this is an issue in the later
>     >     calculations, but I think it is easy for someone to inadvertantly
>     >     calculate a spin-unresolved for for a spin case.
>     >
>     >     N.B., for my own sanity, it would be nice if someone could confirm
>     >     that xtelnes/xspec don't really care about the occupancies in
>     >     case.inc, just an adequate list of states.
>     >
>     >     --
>     >     Professor Laurence Marks
>     >     "Research is to see what everybody else has seen, and to think what
>     >     nobody else has thought", Albert Szent-Gyorgi
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>     > --
>     > Professor Laurence Marks
>     > "Research is to see what everybody else has seen, and to think what
>     > nobody else has thought", Albert Szent-Gyorgi
>     > www.numis.northwestern.edu <http://www.numis.northwestern.edu>
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>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
> <http://www.numis.northwestern.edu> ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu>
> Partner of the CFW 100% program for gender
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> Co-Editor, Acta Cryst A
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