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-ma...@northwestern.edu <mailto:l-ma...@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
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
equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A
--
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
equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A
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