[Wien] Magnetic moment for AFM configuration

[pieper]

I never tried to calculate something like this but my first guess of what
goes wrong would be along the lines of Laurence Marks ideas. Are you sure
that the symmetry of your supercell is compatible with an overall AF
solution? For example something like

++++++++++
----------
++++++++++
----------
vacuum spacer
chmiesorption layer
++++++++++
----------
++++++++++
----------
.
.
.

could easily be the result of a supercell construction - and it would NOT
be compatible with an overall AFM solution.

Best regards,

Martin Pieper



On Tue, 24 Jan 2012 21:00:58 -0600, Jianguang Wang <jw33293 at gmail.com>
wrote:
> 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
>>>>> >
>>>>> >
>>>>> >
>>>>> > _______________________________________________
>>>>> > Wien mailing list
>>>>> > Wien at zeus.theochem.tuwien.ac.at
>>>>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>> >
>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> 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
>>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>
>>>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>

-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universitätsplatz 5
A-8010 Graz
Austria
Tel. +43-1-58801-13132
+43-316-380-8564