Title
Optimized geometry of the cluster Gd2O3 and proposed antiferromagnetic alignment of f-electron magnetic moment Optimized geometry of the cluster Gd2O3 and proposed antiferromagnetic alignment of f-electron magnetic moment
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
111(2007) :40 , p. 10162-10165
ISSN
1089-5639
ISI
000249987100021
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
There is currently experimental interest in assemblies of Gd2O3 clusters. This has motivated the present study in which a single such cluster in free space is examined quantitatively by spin-density functional theory, with appropriate relativistic corrections incorporated for Gd. First, the nuclear geometry of the cluster is optimized, and it is found to be such that the two Gd atoms lie in a symmetry axis perpendicular to the isosceles triangle formed by the 0 atoms. Then, a careful study is made of the magnetic arrangement of the localized f-electron moments on the two Gd atoms. The prediction of the present treatment is that the localized spins are aligned antiferromagnetically. An alternative picture using superexchange ideas leads to the same conclusion.
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