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• W3106204908 startingPage "023023" @default.
• W3106204908 abstract "A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co and O orbitals, are treated by multireference techniques. The use of effective parameters such as the Hubbard U and interorbital U', J terms and the problems associated with their explicit calculation are avoided with this approach. We compute the ordering of the lowest N-particle states in the parent compound and provide new insight into the nature of charge carriers in the hole-doped material. Our results suggest that the transition to a magnetically active state at about 90 K in LaCoO3 involves a high-spin, t2g4eg2 configuration. Additionally, we explain the paramagnetic phase in the low-temperature lightly doped compound through the formation of Zhang–Rice-like oxygen hole states and ferromagnetic clusters." @default.
• W3106204908 created "2020-11-23" @default.
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• W3106204908 date "2009-02-11" @default.
• W3106204908 modified "2023-10-18" @default.
• W3106204908 title "Spin-state transition and spin-polaron physics in cobalt oxide perovskites:<i>ab initio</i>approach based on quantum chemical methods" @default.
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• W3106204908 doi "https://doi.org/10.1088/1367-2630/11/2/023023" @default.
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