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 |
|---|---|
| Pages (from-to) | 424-426 |
| Number of pages | 3 |
| Journal | Journal of Applied Physics |
| Volume | 39 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 1968 |
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ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)
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Model calculations for the study of direct and superexchange interactions. / Ellis, D. E.; Freeman, Arthur J.
In: Journal of Applied Physics, Vol. 39, No. 2, 1968, p. 424-426.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Model calculations for the study of direct and superexchange interactions
AU - Ellis, D. E.
AU - Freeman, Arthur J
PY - 1968
Y1 - 1968
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=2942681095&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=2942681095&partnerID=8YFLogxK
U2 - 10.1063/1.2163460
DO - 10.1063/1.2163460
M3 - Article
VL - 39
SP - 424
EP - 426
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 2
ER -