Orbital-selective Mott-insulator transition in Ca2-xSrxRuO4

V. I. Anisimov, I. A. Nekrasov, D. E. Kondakov, T. M. Rice, M. Sigrist

Research output: Contribution to journalArticlepeer-review

343 Citations (Scopus)

Abstract

The electronic structures of the metallic and insulating phases of the alloy series Ca2-xSrxRuO4 (0 < x < 2) are calculated using LDA, LDA+U and Dynamical Mean-Field Approximation methods. In the end members the groundstate respectively is an orbitally non-degenerate antiferromagnetic insulator (x = 0) and a good metal (x = 2). For x > 0.5 the observed Curie-Weiss paramagnetic metallic state which possesses a local moment with the unexpected spin S = 1/2, is explained by the coexistence of localized and itinerant Ru-4d-orbitals. For 0.2 < x < 0.5 we propose a state with partial orbital and spin ordering. An effective model for the localized orbital and spin degrees of freedom is discussed. The metal-insulator transition at x = 0.2 is attributed to a switch in the orbital occupation associated with a structural change of the crystal.

Original languageEnglish
Pages (from-to)191-201
Number of pages11
JournalEuropean Physical Journal B
Volume25
Issue number2
DOIs
Publication statusPublished - 2 Jan 2002
Externally publishedYes

Keywords

  • 75.30.-m Intrinsic properties of magnetically ordered materials
  • 75.50.-y Studies of specific-magnetic materials

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