Three-Dimensional Magnetic Interactions in NaxCoO2: First-Principles Calculations and Analysis of Exchange Mechanisms
Journal Article
·
· Physical Review B
- Naval Research Laboratory, Washington, D.C.
- ORNL
The puzzle of three-dimensional magnetic interactions in the structurally two-dimensional layered-oxide Na{sub x}CoO{sub 2} 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 sp{sup 2} 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.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1003324
- Journal Information:
- Physical Review B, Vol. 71, Issue 21; ISSN 1098--0121
- Country of Publication:
- United States
- Language:
- English
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