Is it possible to simulate a paramagnetic state ?

[Wien] Spin polarization calculation of Pauli Paramagnet

Peter Blaha Wed, 22 Feb 2012 07:36:54 +0100

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
>

Reference: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05902.html