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Role of Hybridization in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow><mml:mi>Na</mml:mi></mml:mrow><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mrow><mml:mi>CoO</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>and the Effect of Hydration
Density functional theory is used to understand the electronic properties of Na(1/3)CoO2 and Na(1/3)CoO2(H2O)(4/3). Comparing the charge density of CoO2 and the Na doped phases indicates that doping does not simply add electrons to the t(2g) states. In fact, the electron added in the t(2g) state is dressed by hole …