Disproportionation and Critical Interaction Strength in Na$_x$CoO$_2$: Concentration Dependence

Details Disproportionation and Critical Interaction Strength in Na$_x$CoO$_2$: Concentration Dependence Disproportionation and Critical Interaction Strength in Na$_x$CoO$_2$: Concentration Dependence

2005-08-26

arxiv.org/abs/cond-mat/0508649v1

J. Appl. Phys. 99, 08P702 (2006)

Physics

Condensed Matter

Strongly Correlated Electrons

3 pages with 4 embedded figures. submitted to proceedings in 2005 50th MMM conference

Scientific paper

10.1063/1.2173220

We present results of studies of charge disproportionation (CD) and spin differentiation in Na$_x$CoO$_2$ using the correlated band theory approach (local-density approximation+Hubbard U:LDA+U). The simultaneous CD and gap opening can be followed through a first order charge disproportionation transition. By comparison with experiments, we propose a value of the Coulomb repulsion strength U($x$) that has significant dependence on the carrier concentration $x$, for which we obtain a phase diagram. The connection between the oxygen height and effects of on-site correlation is also reported.

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