[Wien] non-zero MM for oxygen

[Rocquefelte]

Dear Ricardo,

Your results simply indicate that the oxygen p orbitals partially 
contribute to the magnetic orbitals (which are affected by the exchange 
splitting).
Such result is expected as soon as you have a strong interaction between 
the M(d) orbitals and the O(p) orbitals.
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.

Hope this small answer will help you.

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).

Regards

Xavier



Ricardo Faccio a écrit :
> Dear Wien users 
> We are making some calculations in perovskites systems, in particular 
> to analyze the magnetic moment of metals like Cu and Co in 
> different environments.  
> After study of several examples, we found for oxygen a non-zero 
> magnetic moment  (0.17 muB approx.) inside its rmt (rmt=1.5 for Oxygen). 
> What could be the reason of that?  
> Best Regards 
> Ricardo 
> -------------------------------------------------------------------------
> -----   Ing. Quím. Ricardo Faccio
>  
> Mail: Cryssmat-Lab., Cátedra de Física, DEQUIFIM
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