[Pw_forum] magnetic interaction

[Giuseppe Mattioli]

You can also force the total magnetization of your system, for example by 
using the 'tot_magnetization' key:

tot_magnetization=0.0 
a diamagnetic or antiferromagnetic state, depending upon the 
'starting_magnetization(n)' switch on your N atoms.

tot_magnetization=2.0
a ferromagnetic (triplet) state.

For the sake of curiosity, are you sure that a ferromagnetic or 
antiferromagnetic coupling can be obtained by N doping of ZnO? I have heard of 
Co or Mn doped ZnO. I have heard about the role of O vacancies... Let us know!
Yours 

Giuseppe

On Thursday 05 November 2009 06:47:26 kajal jindal wrote:
> Hi,
>
> Thanks for ur previous reply, but i think this will work if the two atoms
> considered are of different types. Actually i m working on ZnO and I am
> substituting two O atoms with two N atoms and hence ,want to consider the
> magnetic interaction between them..So how to proceed in that case coz I
> have to consider ferromagnetic and antiferromagnetic spin alignments for
> the two N atoms only..
>
> Thanks,
>
> sincerely,
> Miss Kajal
> (UTA)(University of Delhi)
>
> On Wed, Nov 4, 2009 at 1:39 PM, Mighfar Imam <mighfar at jncasr.ac.in> wrote:
> > You can specify equal but opposite (-ve) values of
> > starting_magnetization(i) for the two atoms to cosider antiferromagnetic
> > interaction.
> >
> >
> > Mighfar Imam
> > PhD Student,
> > Theoretical Sciences Unit,
> > Jawaharlal Nehru Center for
> > Advanced Scientific Research,
> > Jakkur, Bangalore-64, India.
> > Ph.(Lab.) +91 -(80) 22082835
> > Cell: +919480336087
> >
> >
> > kajal jindal
> >
> > > Hi,
> > >
> > > I am trying to study the magnetic interaction between two atoms...and I
> > > want
> > > to  determine the stability of the ferromagnetic versus
> > > antiferromagnetic state..So for this,  I need to calculate the total
> > > energies corresponding to
> > > both ferromagnetic and antiferromagnetic spin alignments...So.can
> > > anyone guide me how to calculate the energy by specifying the spin
> > > alignments..?
> > >
> > > sincerely,
> > > Miss Kajal
> > > (UTA)(University of Delhi)
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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00016 - Monterotondo Stazione (RM)          
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