Abstract
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.
Original language | English |
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Pages (from-to) | 424-426 |
Number of pages | 3 |
Journal | Journal of Applied Physics |
Volume | 39 |
Issue number | 2 |
DOIs | |
Publication status | Published - 1968 |
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)