Charge and Spin Ordering in Insulating Na₀.₅CoO₂: Effects of Correlation and Symmetry
Lee, K. -W. · Pickett, W. E.
Original · EN
Ab initio band theory including correlations due to intra-atomic repulsion is applied to study charge disproportionation and charge- and spin-ordering in insulating Na₀.₅CoO₂. Various ordering patterns (zigzag and two striped) for four-Co supercells are analyzed before focusing on the observed "out-of-phase stripe" pattern of antiferromagnetic Co⁴⁺ spins along charge-ordered stripes. This pattern relieves frustration and shows distinct analogies with the cuprate layers: a bipartite lattice of antialigned spins, with axes at 90 degree angles. Substantial distinctions with cuprates are also discussed, including the tiny gap of a new variant of "charge transfer" type within the Co 3d system.
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