[Wien] Spin polarization calculation of Pauli Paramagnet

[Peter Blaha]

A magnetic material above the Curie/Neel temperature is usually still
"spin-polarized", i.e. the atoms have localized magnetic moments, only
the "long range order" is lost and the moment may fluctuate,.....

The best simulation in a "static bandstructure approach" would probably be
using a big supercell and simulating a disordered state, but since this
could be quite expensive, the second best method is to neglect the
parameagnetic state and use the corresponding ordered state.

Am 21.02.2012 21:44, schrieb Viktor Zano:
> Dear Wien2k users
> Are Spin polarization (SP) calculations recommended to Pauli Paramagnet intermetalic compounds?
> I Calculate the equilibrium volume using SP and non-SP calculations of such material, and the best results (compared with the experimental results) were using SP calculations.
> Thanks, Victor
>
>
>
> ____________________________
> Victor Y. Zenou
> PhD student
> Department of Materials Engineering
> BGU
>
> ‎
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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