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Model Calculations for the Study of Direct and Superexchange Interactions

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2 Author(s)
Ellis, D.E. ; University of Florida, Gainesville, Florida ; Freeman, A.J.

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Investigations of the two-atom M2+-M2+ and the three-atom M2+-(F-)-M2+ systems have been made in order to study both direct and superexchange mechanisms. In these model calculations all electrons are treated explicitly within the framework of the unrestricted Hartree-Fock procedure; the Fock matrix is evaluated directly by Monte Carlo integration techniques. The effective exchange parameter J is determined at several internuclear distances, and spin densities are exhibited for the ferromagnetic and anti-ferromagnetic states of the three-atom system. The AF state lies lower in energy beyond a calculated critical bond length. Localization of the uhf eigenfunctions and the significance of the Mott transition for magnetic ordering are discussed.

Published in:

Journal of Applied Physics  (Volume:39 ,  Issue: 2 )