[Wien] Magnetic moment for AFM configuration

[Jianguang Wang]

Yes, for the AFM slab, we set the same number of up-spin and down-spin.
Then we study the chemisorption
properties of adsorbates adsorption on this slab. Why the total net spin
magnetic was not zero in the SCF file?
I am sure my calculation does not have any problem.
Thank.

2012/1/24 Laurence Marks <L-marks at northwestern.edu>

> 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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