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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>
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