• Medientyp: E-Artikel
  • Titel: Spin and orbital states in La1.5 Sr0.5 CoO4 studied by electronic structure calculations
  • Beteiligte: Wu, H. [VerfasserIn]; Burnus, T. [VerfasserIn]
  • Erschienen: APS, 2009
  • Erschienen in: Physical review / B 80(8), 081105 (2009). doi:10.1103/PhysRevB.80.081105
  • Sprache: Englisch
  • DOI: https://doi.org/10.1103/PhysRevB.80.081105
  • ISSN: 1098-0121
  • Schlagwörter: strontium compounds ; magnetic anisotropy ; band structure ; density functional theory ; Hubbard model ; lanthanum compounds ; spin-orbit interactions ; ground states
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  • Beschreibung: Electronic structure of the layered perovskite La1.5Sr0.5CoO4 with a checkerboard Co2+/Co3+ charge order is studied, using the local-spin-density approximation plus Hubbard U calculations including also the spin-orbit coupling and multiplet effect. Our results show that the Co2+ ion is in a high spin state (HS, t(2g)(5)e(g)(2)) and Co3+ low spin state (LS, t(2g)(6)). Due to a small Co2+ t(2g) crystal field splitting, the spin-orbit interaction produces an orbital moment of 0.26 mu(B) and accounts for the observed easy in-plane magnetism. Moreover, we find that the Co3+ intermediate spin state (IS, t(2g)(5)e(g)(1)) has a multiplet splitting of several tenths of eV and the lowest-lying one is still higher than the LS ground state by 120 meV, and that the Co3+ HS state (t(2g)(4)e(g)(2)) is more unstable by 310 meV. Either the IS or HS Co3+ ions would give rise to a wrong magnetic order and anisotropy.
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