Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2008-04-16
New J. Phys. 11, 023023 (2009).
Physics
Condensed Matter
Strongly Correlated Electrons
Scientific paper
10.1088/1367-2630/11/2/023023
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 like the Hubbard U and interorbital U', J terms and the problems associated with their explicit calculation are avoided with this approach. We provide new insight into the spin-state transition at about 90 K and the nature of charge carriers in the doped material. Our results indicate the formation of a t4e2 high-spin state in LaCoO3 for T>90 K. Additionally, we explain the paramagnetic phase in the low-temperature lightly doped compound through the formation of Zhang-Rice-like O hole states and ferromagnetic clusters.
Birkenheuer Uwe
Fulde Peter
Hozoi Liviu
Stoll Hermann
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