[Wien] "overmagnetisation" of GGA

thomas.mazet Thomas.Mazet at lcsm.uhp-nancy.fr
Thu May 27 18:46:16 CEST 2004


Dear Wienusers,

 I'm doing GGA and LDA computations on transition metal intermetallics, 
and I found (in fact, the computer) that the Fe spin moment is about 
20-30% higher with GGA compare to LDA. 
 Such an effect has been previously reported in the litterature, but I 
don't have the relevant references.
 Could someone provide me some of these references ? Comments of 
experienced users are also welcome.

Thanks in advance.
Regards,

Thomas

-- 
Thomas MAZET
Laboratoire de Chimie du Solide Minéral (UMR 7555)
Université Henri Poincaré-Nancy I
BP 239 54506 Vandoeuvre les Nancy Cedex
FRANCE
Tel.: +33-(0)3-83-68-46-77
Fax : +33-(0)3-83-68-46-11





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