Band model for magnetism of transition metals in the spin-density-functional formalism

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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.