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<DIV><FONT face=Arial size=2>Dear Xavier</FONT></DIV>
<DIV><FONT face=Arial size=2> Thanks for your answer
!!</FONT></DIV>
<DIV><FONT face=Arial size=2>Best regards</FONT></DIV>
<DIV><FONT face=Arial size=2>Ricardo</FONT></DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=Xavier.Rocquefelte@cnrs-imn.fr
href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">Rocquefelte</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k
users</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Friday, December 22, 2006 11:19
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Wien] non-zero MM for
oxygen</DIV>
<DIV><BR></DIV>Dear Ricardo,<BR><BR>Your results simply indicate that the
oxygen p orbitals partially contribute to the magnetic orbitals (which are
affected by the exchange splitting).<BR>Such result is expected as soon as you
have a strong interaction between the M(d) orbitals and the O(p) orbitals.
<BR>In addition, the value of the magnetic moment in the oxygen p level also
depend on the symmetry of the magnetic orbital. In some cases, the magnetic
moment could be zero simply for symmetry reasons.<BR><BR>Hope this small
answer will help you.<BR><BR>P.S.: You can have an idea of this phenomenon by
plotting the O(p) and M(d) projected DOS. You will see in which regions the
interaction takes place, explaining a non-zero magnetic moment on the
O(p).<BR><BR>Regards<BR><BR>Xavier<BR><BR><BR><BR>Ricardo Faccio a
écrit :
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<DIV><FONT face=Arial size=2>Dear Wien users <BR>We are making some
calculations in perovskites systems, in particular <BR>to analyze the
magnetic moment of metals like Cu and Co in <BR>different
environments. <BR>After study of several examples, we found for
oxygen a non-zero <BR>magnetic moment (0.17 muB approx.) inside
its rmt (rmt=1.5 for Oxygen). <BR>What could be the reason of
that? <BR>Best Regards <BR>Ricardo <BR></FONT></DIV>
<DIV><FONT face=Arial
size=2>-------------------------------------------------------------------------<BR>-----
Ing. Quím. Ricardo Faccio<BR> <BR>Mail: Cryssmat-Lab., Cátedra de
Física, DEQUIFIM<BR>Facultad de Química, Universidad de la
República<BR> Av. Gral. Flores 2124, C.C.
1157<BR> C.P. 11800, Montevideo, Uruguay.<BR>E-mail:
<A href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</A><BR>Phone: 598 2
9241860 Int.
109<BR> 598 2
9290705<BR>Fax: 598 2 9241906<BR>Web: <A
href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</A></FONT></DIV><PRE wrap=""><HR width="90%" SIZE=4>
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