Research ArticlesNo Access
CHARGE AND SPIN ORDERING IN Na0.5CoO2 FROM THE HYBRID DENSITY FUNCTIONAL STUDY
https://doi.org/10.1142/S021963360600243XCited by:0 (Source: Crossref)
Abstract
The electronic and magnetic properties of Na0.5CoO2 are studied within the hybrid density functional methods. A charge-ordered antiferromagnetic insulating state is unambiguously identified as the ground state of Na0.5CoO2. The electronic structures of the ground state are very similar to our previous GGA+U (U = 4eV) results, except for the large band gap discrepancy. Our results suggest that the hybrid density functional methods capture the main physics of the strong correlation in NaxCoO2 system.
PACS: 71.20.Rv, 82.35.Lr, 75.75.+a, 72.25.-b
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