Viktor Zano Tue, 21 Feb 2012 20:44:39 GMT

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

[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.

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