<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"><html><head><meta name="qrichtext" content="1" /><style type="text/css">p, li { white-space: pre-wrap; }</style></head><body style=" font-family:'Arial'; font-size:10pt; font-weight:400; font-style:normal;">You can also force the total magnetization of your system, for example by using the 'tot_magnetization' key:<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>tot_magnetization=0.0 <br>
a diamagnetic or antiferromagnetic state, depending upon the 'starting_magnetization(n)' switch on your N atoms.<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>tot_magnetization=2.0<br>
a ferromagnetic (triplet) state.<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>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!<br>
Yours <br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>Giuseppe<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>On Thursday 05 November 2009 06:47:26 kajal jindal wrote:<br>
> Hi,<br>
><br>
> Thanks for ur previous reply, but i think this will work if the two atoms<br>
> considered are of different types. Actually i m working on ZnO and I am<br>
> substituting two O atoms with two N atoms and hence ,want to consider the<br>
> magnetic interaction between them..So how to proceed in that case coz I<br>
> have to consider ferromagnetic and antiferromagnetic spin alignments for<br>
> the two N atoms only..<br>
><br>
> Thanks,<br>
><br>
> sincerely,<br>
> Miss Kajal<br>
> (UTA)(University of Delhi)<br>
><br>
> On Wed, Nov 4, 2009 at 1:39 PM, Mighfar Imam <mighfar@jncasr.ac.in> wrote:<br>
> > You can specify equal but opposite (-ve) values of<br>
> > starting_magnetization(i) for the two atoms to cosider antiferromagnetic<br>
> > interaction.<br>
> ><br>
> ><br>
> > Mighfar Imam<br>
> > PhD Student,<br>
> > Theoretical Sciences Unit,<br>
> > Jawaharlal Nehru Center for<br>
> > Advanced Scientific Research,<br>
> > Jakkur, Bangalore-64, India.<br>
> > Ph.(Lab.) +91 -(80) 22082835<br>
> > Cell: +919480336087<br>
> ><br>
> ><br>
> > kajal jindal<br>
> ><br>
> > > Hi,<br>
> > ><br>
> > > I am trying to study the magnetic interaction between two atoms...and I<br>
> > > want<br>
> > > to determine the stability of the ferromagnetic versus<br>
> > > antiferromagnetic state..So for this, I need to calculate the total<br>
> > > energies corresponding to<br>
> > > both ferromagnetic and antiferromagnetic spin alignments...So.can<br>
> > > anyone guide me how to calculate the energy by specifying the spin<br>
> > > alignments..?<br>
> > ><br>
> > > sincerely,<br>
> > > Miss Kajal<br>
> > > (UTA)(University of Delhi)<br>
> > > _______________________________________________<br>
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