[Wien] magnetism calculation in Wien2K

[Gerhard Fecher]

Probably none gets youre question right.
Maybe it helps if you read
J. Kübler, Theory of itinerant electron magnetism
Oxford Science Publications (2000)

Ciao
Gerhard


________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Karl Seitz [wien2k at yahoo.fr]
Gesendet: Montag, 10. Dezember 2007 09:34
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] magnetism calculation in Wien2K

Dear Pr. Blaha and  Stefaan Cottenier ,

I have questions about magnetism calculation in
WIEN2k.

     How to distinguish the paramagnetism (PM),
ferromagnetism (FM) and
antiferromagnetism (AFM) of materials, besides the
comparing the
their total energies?
     If the calculated result shows that the system
have magnetic
 moment,
must the material be FM? Do the material have the
possibility of PM ?
     Could we conclude the conclusion of PM for some
materials by the
calculation with WIEN2k?

Thanks for the help !!!



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