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  • Letter

Origin of the spin-crossover phenomenon in LaCoO3

K. Katsumata

  • 45-11 Kumanocho, Itabashi, Tokyo 173-0025, Japan

Phys. Rev. B 106, L020406 – Published 29 July, 2022

DOI: https://doi.org/10.1103/PhysRevB.106.L020406

Abstract

The origin of the spin-crossover phenomenon in LaCoO3 is discussed based on the electronic state D5 realized in a 3d6 system subjected to an intermediate crystal field. We calculate the splitting of the D5 state under a crystal field whose symmetry is predominantly cubic but with a trigonal distortion. We confine ourselves to the Γ5 state and use a fictitious orbital angular momentum l of magnitude one. Eigenvalues of a Hamiltonian including the spin-orbit interaction −λ′l·S and the trigonal crystal fields 9B20(lz2−2/3)−80B40(lz2−9/10) are rigorously calculated. A singlet ground state with an energy gap to the excited states is realized for certain values of the parameters in the Hamiltonian. The magnetization calculated rigorously using the energy levels subject to a magnetic field accords with published measurements.

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