An ab-initio evaluation of the local effective interactions in the $\rm Na_{x} Co O_2$ familly - Archive ouverte HAL
Article Dans Une Revue Journal of Physics: Condensed Matter Année : 2010

An ab-initio evaluation of the local effective interactions in the $\rm Na_{x} Co O_2$ familly

Résumé

We used quantum chemical ab initio methods to determine the effective parameters of Hubbard and $t-J$ models for the $\rm Na_{x}CoO_2$ compounds (x=0 and 0.5). As for the superconducting compound we found the $a_{1g}$ cobalt orbitals above the $e_g^\prime$ ones by a few hundreds of meV due to the $e_g^\prime$--$e_g$ hybridization of the cobalt $3d$ orbitals. The correlation strength was found to increase with the sodium content $x$ while the in-plane AFM coupling decreases. The less correlated system was found to be the pure $CoO_2$, however it is still strongly correlated and very close to the Mott transition. Indeed we found $U/t\sim 15$, which is the critical value for the Mott transition in a triangular lattice. Finally, one finds the magnetic exchanges in the $\rm CoO_2$ layers, strongly dependant of the weak local structural distortions.
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Dates et versions

hal-00281033 , version 1 (20-05-2008)
hal-00281033 , version 2 (07-07-2010)

Identifiants

Citer

Sylvain Landron, Soret Julien, Marie-Bernadette Lepetit. An ab-initio evaluation of the local effective interactions in the $\rm Na_{x} Co O_2$ familly. Journal of Physics: Condensed Matter, 2010, 22 (345603), pp.345603. ⟨10.1088/0953-8984/22/34/345603⟩. ⟨hal-00281033v2⟩
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