First-principles investigation of electronic and magnetic properties of double perovskite CaFeTi2O6

Hongping Li, Shuai Liu, Lin Chen, Changsheng Li, Zhongchang Wang

    Research output: Contribution to journalArticlepeer-review

    5 Citations (Scopus)


    We perform a first-principles investigation of the electronic structures and magnetic properties of a double perovskite CaFeTi2O6, in which one Fe2+ ion is in a square-planar coordination and the other is in a tetrahedral coordination. We show that the ferromagnetic and antiferromagnetic states of CaFeTi2O6 are energetically competitive with the Fe2+ in a high-spin state. The oxide is also found to show a half-metallic character, which is attributed to the different orbital occupations of the Fe2+ ions. In addition, the energy degeneracy of the 3dxz and 3dyz orbitals in the square-planar Fe2+ is found to play a crucial role in realizing the half metallicity.

    Original languageEnglish
    Pages (from-to)133-137
    Number of pages5
    JournalPhysica E: Low-Dimensional Systems and Nanostructures
    Publication statusPublished - 2015


    • Double perovskite
    • Electron correlation
    • First-principles
    • Half-metal

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Atomic and Molecular Physics, and Optics
    • Electronic, Optical and Magnetic Materials


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