Intermediate-spin state and properties of LaCoO_3

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dc.creatorKorotin, M. A.
dc.creatorEzhov, S. Yu.
dc.creatorSolovyev, I. V.
dc.creatorAnisimov, V. I.
dc.creatorKhomskii, D. I.
dc.creatorSawatzky, G. A.
dc.date1997-09-04
dc.date.accessioned2026-07-07T09:12:08Z
dc.date.available2026-07-07T09:12:08Z
dc.descriptionThe electronic structure of the perovskite LaCoO$_3$ for different spin states of Co ions was calculated in the LDA+U approach. The ground state was found to be a nonmagnetic insulator with Co ions in a low-spin state. Somewhat higher in energy we found two intermediate-spin states followed by a high-spin state at significantly higher energy. The calculation results show that Co 3$d$ states of $t_{2g}$ symmetry form narrow bands which could easily localize whilst $e_g$ orbitals, due to their strong hybridization with the oxygen 2$p$ states, form a broad $σ^*$ band. With the increase of temperature which is simulated by the corresponding increase of the lattice parameter, the transition from the low- to intermediate-spin states occurs. This intermediate-spin (occupation $t_{2g}^5e_g^1$) can develop an orbital ordering which can account for the nonmetallic nature of LaCoO$_3$ at 90 K$<$T$<$500 K. Possible explanations of the magnetic behavior and gradual insulating-metal transition are suggested.
dc.descriptionformatted using LaTeX2e, graphicx and geometry packages
dc.identifierhttps://arxiv.org/abs/cond-mat/9709060
dc.identifierhttp://arxiv.org/abs/cond-mat/9709060
dc.identifierPhys. Rev. B 54, N8, 5309 (1996)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/151916
dc.subjectStrongly Correlated Electrons
dc.titleIntermediate-spin state and properties of LaCoO_3
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