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An ab-initio evaluation of the local effective interactions in the superconducting compound $\rm Na\_{0.35} Co O\_2-1.3H\_2O$

Sylvain Landron·Marie-Bernadette Lepetit
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Abstract

We used ab-initio quantum chemical methods, treating explicitly the strong correlation effects within the cobalt 3d shell, as well as the screening effects on the effective integrals, for accurately determining on-site and nearest-neighbor (NN) interactions in the $\rm Na\_{0.35} Co O\_2-1.3H\_2O$ superconducting compound. The effective ligand field splitting within the $t\_{2g}$ orbitals was found to be $δ\sim 300 \rm meV$, the $a\_{1g}$ orbital being destabilized compared to the $e\_g^\prime$ ones. The effective Hund's exchange and Coulomb repulsion were evaluated to $J\_H\sim 280 \rm meV$ and $U\sim 4.1$--$4.8 \rm eV$. The NN hopping parameters were determined within the three $t\_{2g}$ orbitals and found to be of the same order of magnitude as the $t\_{2g}$ ligand field splitting, supporting the hypothesis of a three band model for this system. Finally we evaluated the NN effective exchange integral to be antiferromagnetic and $J=-66 \rm meV$.

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Sylvain Landron, Marie-Bernadette Lepetit. 2006-09-15. An ab-initio evaluation of the local effective interactions in the superconducting compound $\rm Na\_{0.35} Co O\_2-1.3H\_2O$. https://doi.org/10.1103/physrevb.74.184507

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