Charge Disproportionation and Spin-Ordering Tendencies in Na(x)CoO2 at x=1/3

Details Charge Disproportionation and Spin-Ordering Tendencies in Na(x)CoO2 at x=1/3 Charge Disproportionation and Spin-Ordering Tendencies in Na(x)CoO2 at x=1/3

2003-08-19

arxiv.org/abs/cond-mat/0308388v2

"New Challenges in Superconductivity: Experimental Advances and Emerging Theories", edited by J. Ashkenazi, M.V. Eremin, J. L.

Physics

Condensed Matter

Strongly Correlated Electrons

Eight pages, two embedded figures; Proc. NATO Advanced Research Workshop on New Challenges in Superconductivity, NATO Science

Scientific paper

The strength and effect of Coulomb correlations in the (superconducting when hydrated) x~1/3 regime of Na(x)CoO(2) have been evaluated using the correlated band theory LDA+U method. Our results, neglecting quantum fluctuations, are: (1) there is a critical $U_{c}$ = 3 eV, above which charge ordering occurs at x=1/3, (2) in this charge-ordered state, antiferromagnetic coupling is favored over ferromagnetic, while below $U_{c}$, ferromagnetism is favored; and (3) carrier conduction behavior should be very asymmetric for dopings away from x=1/3. For x < 1/3, correlated hopping of parallel spin pairs is favored, suggesting a triplet superconducting phase.

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