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

Thu Feb 16 00:38:12 CET 2017

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>
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>> 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
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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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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