[Wien] GGA and lanthanides

[Torsten Andersen]

Dear Mr. Abedi,

this is surprising... and you would have to ask yourself if it can be 
correct. I doubt it. Calculating magnetic properties requires spin-orbit 
coupling - otherwise you can't find the preferred magnetic state (and 
possible easy axis, if FM). Also, I would suspect that you need LDA+U 
for lanthanides in order to get results that you can start to interpret. 
In some cases this could be sufficient, in other cases it is probably not.

Also, there might already be experiences with some of these 
calculations, but if you don't mention the compounds and the 
corresponding experimental results, it is impossible of any of us to 
comment in a more specific manner.

Best regards,
Torsten Andersen.

Bahram Abedi Ravan wrote:
> 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 <mailto:bahram_ar at yahoo.com>
>  
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/