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The Journal of Chemical Physics
Article . 1997 . Peer-reviewed
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On the magnetic coupling in NiO

Authors: de Graaf, C.; Illas, F.; Broer, R.; Nieuwpoort, W. C.;

On the magnetic coupling in NiO

Abstract

The results are reported of ab initio calculations on the magnetic ordering in NiO, a prototype of the antiferromagnetic insulator. By analyzing wave functions for different cluster models, information is obtained about the physical effects determining the sign and the magnitude of the magnetic coupling parameter J. The role of the edge oxygens, surrounding the essential unit (Ni2O), is found to be quantitatively important but purely environmental in contrast to the role of the bridging oxygen. Furthermore, the importance of electron correlation and the usefulness of pseudopotentials in the calculations is investigated. The final result for J compares reasonably with experiment (about 50%), and possible sources for the remaining discrepancies are discussed.

Country
Netherlands
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Keywords

AB-INITIO, POLARIZATION, TRANSITION-METAL MONOXIDES, ENERGIES, DEPENDENCE, SUPEREXCHANGE, ABINITIO, SCATTERING, COMPLEXES, CLUSTER MODEL

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    popularity
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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
44
Average
Top 10%
Top 10%
hybrid