Journal of the Physical Society of Japan · 2005 · 97 citations · 14 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsMaterials PhysicsSolid State PhysicsAb Initio MethodsElectronic Band StructureElectronic Structure Of SolidsMagnetic Properties Of SolidsStrongly Correlated Electron SystemsSuperconducting MaterialsDeformationElectronic CorrelationsElectronic Density Of StatesExchange-correlation FunctionalsFermi LevelFermi Surface
We analyze the ``normal electronic states'' of Na_{0.35}CoO_2 based on the effective d-p model with full d-orbital freedom using the fluctuation-exchange (FLEX) approximation. They sensitively depend on the topology of the Fermi surfaces, which changes as the crystalline electric splitting (CES) due to the trigonal deformation. We succeed in reproducing the weak pseudo-gap behaviors in the density of states (DOS) and in the uniform magnetic susceptibility below 300K, assuming that six small hole-pockets predicted by LDA band calculations are absent. When they exist, on the contrary, then ``anti-pseudo-gap behaviors'' should inevitably appear. Thus, the present study strongly supports the absence of the small hole-pockets in Na_{0.35}CoO_2, as reported by recent ARPES measurements. A large Fermi surface around the \Gamma-point would account for the superconductivity in water-intercalated samples.
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