[Wien] Magnetic moment for AFM configuration

[Laurence Marks]

And, have you created a non-centro symmertic surface slab such that you
have exactly the same number of spin up as spin dn atoms, or a
centrosymmetric one which in general does not.

---------------------------
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
 On Jan 24, 2012 8:48 PM, "Laurence Marks" <L-marks at northwestern.edu> wrote:

> Is the chemisorption antiferromagnetic?
>
> ---------------------------
> 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
>  On Jan 24, 2012 8:42 PM, "Jianguang Wang" <jw33293 at gmail.com> wrote:
>
>> 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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>>> >
>>>
>>>
>>>
>>> --
>>> 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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
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