Intermediate-spin state and properties

M. Korotin, S. Yu Ezhov, I. Solovyev, V. Anisimov, D. Khomskii, G. Sawatzky

Research output: Contribution to journalArticlepeer-review

757 Citations (Scopus)

Abstract

The electronic structure of the perovskite (Formula presented) for different spin states of Co ions was calculated in the local-density approximation LDA+U approach. The ground state is found to be a nonmagnetic insulator with Co ions in a low-spin state. Somewhat higher in energy, we find two intermediate-spin states followed by a high-spin state at significantly higher energy. The calculations show that Co 3d states of (Formula presented) symmetry form narrow bands which could easily localize, while (Formula presented) orbitals, due to their strong hybridization with the oxygen 2p states, form a broad σ* band. With temperature variation which is simulated by a corresponding change of the lattice parameters, a transition from the low- to intermediate-spin state occurs. This intermediate-spin (occupation (Formula presented)(Formula presented)) can develop an orbital ordering which can account for the nonmetallic nature of (Formula presented) at 90 K<T<500 K. Possible explanations of the magnetic behavior and gradual insulator-metal transition are suggested.

Original languageEnglish
Pages (from-to)5309-5316
Number of pages8
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume54
Issue number8
DOIs
Publication statusPublished - 1996
Externally publishedYes

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