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Johannes, M.D.; Mazin, I.I.; Singh, David J.
Oak Ridge National Laboratory (United States). Funding organisation: SC USDOE - Office of Science (United States)2005
Oak Ridge National Laboratory (United States). Funding organisation: SC USDOE - Office of Science (United States)2005
AbstractAbstract
[en] The puzzle of three-dimensional magnetic interactions in the structurally two-dimensional layered-oxide NaxCoO2 is addressed using first-principles calculations and an analysis of the exchange mechanisms. The calculations agree with recent neutron results, favoring the antiferromagnetic stacking of ferromagnetic planes. The superexchange via direct O-O hopping and through intermediate Na sp2 hybrids couples each Co to its nearest and six next-nearest interplanar neighbors via equivalent paths. The individual exchange constants are rather two-dimensional, like the lattice itself, but due to multiple c-axis exchange paths, the magnetism becomes effectively three-dimensional.
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Source
KC0202030; ERKCS08; AC05-00OR22725
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Journal Article
Journal
Physical Review. B, Condensed Matter and Materials Physics; ISSN 1098-0121; ; v. 71(21); p. 214410
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