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 > > ? > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- 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 -----------------------------------------
