[Wien] GGA and lanthanides

[Saeid Jalali]

As atomic and ionic crystal radii depend strongly to the their environment and vary from one case to another, the localization or delocalization of f-electrons also vary from one case to another. Thus keeping in mind the following two points may be helpful:
1. We must always make sure about the localization or delocalization behavior of f-electrons in an specific case, and do not try to generalize the behavior of f-electrons from one case to all the other cases.
2. There are many insensitive parameters to correlation of strongly correlated electrons so that making sure about the behavior using them does not make sense.

Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.  :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.          :+98-0311-793 2409
E-mail             : sjalali at phys.ui.ac.ir
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  ----- Original Message ----- 
  From: Bahram Abedi Ravan 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Tuesday, November 16, 2004 10:19 AM
  Subject: [Wien] GGA and lanthanides


  Dear wien users,
  Hello. I'd like to know if it is alright to use the GGA method to study the structural and magnetic phase stability of lanthanide metallic compounds? I have already applied it ( not including SO ) to many cases and the results are in very very good agreement with the existing experimental data.
  Thank you.
  Bahram Abedi
  bahram_ar at yahoo.com



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