[Wien] Magnetic moment for AFM configuration

[Jianguang Wang]

Because the substrate was set as an anti-ferromagnetic (AFM) configuration,
the total spin magnetic moment should be zero.
Thanks.


On Tue, Jan 24, 2012 at 5:02 PM, Laurence Marks <L-marks at northwestern.edu>wrote:

> Why should it be zero at a surface with chemisorption? Nothing I know
> of says that it has to be.
>
> 2012/1/24 Jianguang Wang <jw33293 at gmail.com>:
> >
> > Dear Wien users,
> >
> >  I am studying the chemisorption on an anti-ferromagnetic
> > surface (up-spin and down-spin ) using WIEN2K and a temperature
> > smearing . But the total magnetic moment is substantial (non-zero). Why
> is
> > that?
> > A perfect AFM material should give a zero total moment.
> >
> >
> > Thanks for the info!
> >
> >
> >
> > WJG
> >
> >
> >
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
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> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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