EXCHANGE INTEGRAL MATRICES AND COHESIVE ENERGIE OF TRANSITION METAL ATOMS
A variational theorem is used to obtain an expression for the spin polarization (or exchange) energy of a free atom directly, rather than as the difference between two large numbers, and a numerical demonstration is provided for a nickel atom. The spin polarization energy of several open shells, and the coupling between them, is then expressed as a quadratic form in the spins of the occupied valence orbitals, with local exchange integral matrix elements as coefficients. We have evaluated these matrix elements for all d transition metal and light actinide atoms. The spin polarization energies of transition metal atoms are added to the measured cohesive energies to obtain valence bond energies.
Bibliographic Reference: JOURNAL OF PHYSICS F: MET. PHYS., VOL. 13 (1983), PP. L197-L202
Record Number: 1989122041500 / Last updated on: 1987-01-01
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