O Gunnarsson
,
,
Abstract
The Hohenberg-Kohn-Sham spin-density-functional (SDF)
formalism is applied. A Stoner-like band mode is derived in the SDF
formalism. The solutions of the SDF equations are assumed to have Bloch
character and perturbation theory is used to show that the energy
splitting between spin up and spin down states is approximately
wavevector independent and proportional to an energy-dependent Stoner
parameter. This result makes it possible to obtain magnetic properties
from the paramagnetic density of states and the Stoner parameter alone.
Results in the local-spin-density approximation for the Stoner
parameters of V, Fe, Co, Ni, Pd, and Pt are presented. The relative
stability of the para and ferromagnetic states is found to be correct
for all the elements investigated and the total magnetization compares
favourably with experiment. Values for the Curie temperature are
systematically too high. Experimental estimates of the Stoner parameter
are compared with the calculated values and the deviation is at most a
few tenths of an eV.
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https://www.researchgate.net/profile/O_Gunnarsson/publication/230943655_Band_model_for_magnetism_of_transition_metals_in_the_spin-density-functional_formalism/links/0c96051b027bd25f50000000.pdf
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