Model calculations for the study of direct and superexchange interactions

D. E. Ellis, Arthur J Freeman

Research output: Contribution to journalArticle

12 Citations (Scopus)

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 languageEnglish
Pages (from-to)424-426
Number of pages3
JournalJournal of Applied Physics
Volume39
Issue number2
DOIs
Publication statusPublished - 1968

Fingerprint

atoms
interactions
eigenvectors
matrices
electrons
energy

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

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 journalArticle

@article{4a1b81f9387f45d995a03036ae46bd2c,
title = "Model calculations for the study of direct and superexchange interactions",
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.",
author = "Ellis, {D. E.} and Freeman, {Arthur J}",
year = "1968",
doi = "10.1063/1.2163460",
language = "English",
volume = "39",
pages = "424--426",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics Publising LLC",
number = "2",

}

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 -