[Wien] Magnetic moment for AFM configuration

[sjalali at phys.ui.ac.ir]

Nobody can effectively comment on your problem using the given information.
But, thinking about the following questions may help you to find the source
of the problem yourself, if any.

 

Did you check whether the MMTOT could be smoothly converged to zero for the
bulk of the system? If you did, what was the number of iterations? For some
sensitive cases we should be more patient  (by decreasing the criterions and
increasing the number of iterations) to reach the zero value for the MMTOT.

 

What are the directions of the spins in the bulk form? Are these directions
parallel or perpendicular to the normal vector of the surface?

 

Are the symmetries (point groups) of spin up- and down-atoms  identical with
each other in your slab? How about the bulk form? 

 

Are the DOSs of the inner layer in your surface calculations are similar to
the corresponding atoms in your bulk calculations?

 

Did you plot MMTOT and MMIxxxs  with respect to the number of layers?

Did you plot the MMTOT and MMIxxxs  as a function of vacuum thickness? 

 

Did not you expect to be destroyed the AFM magnetic ordering of the bulk by
the surface effect?

 

Sincerely yours,

S. Jalali

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Saeid Jalali Asadabadi,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.

Phones:

Dep. of Phys.   :+98-0311-793 2435

Office                  :+98-0311-793 4176

Fax No.              :+98-0311-793 4800

E-mail                 :sjalali at phys.ui.ac.ir

                             :sjalali at sci.ui.ac.ir

                             :sjalali at mailaps.org

                             :saeid.jalali.asadabadi at gmail.com

                             :s_jalali_a at yahoo.com

Homepage       :http://sci.ui.ac.ir/~sjalali

www                  :http://www.ui.ac.ir

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

 

 

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Jianguang Wang
Sent: Wednesday, January 25, 2012 6:31 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Magnetic moment for AFM configuration

 

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
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