[Wien] non-zero MM for oxygen

[Ricardo Faccio]

Dear Xavier
    Thanks for your answer !!
Best regards
Ricardo
  ----- Original Message ----- 
  From: Rocquefelte 
  To: A Mailing list for WIEN2k users 
  Sent: Friday, December 22, 2006 11:19 AM
  Subject: Re: [Wien] non-zero MM for oxygen


  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
    Facultad de Química, Universidad de la República
         Av. Gral. Flores 2124, C.C. 1157
         C.P. 11800, Montevideo, Uruguay.
    E-mail: rfaccio at fq.edu.uy
    Phone: 598 2 9241860 Int. 109
               598 2 9290705
    Fax:    598 2 9241906
    Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
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