Structural and electronic properties of SrFeO2 from first principles

J. M. Pruneda, Jorge Íñiguez, Enric Canadell, Hiroshi Kageyama, Mikio Takano

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    Abstract

    We report on a first-principles study of SrFeO2, an infinite-layer oxide with Fe atoms in a perfect square-planar coordination down to essentially 0 K. Our results reveal that this striking behavior relies on the double occupation of the 3 d z2 orbitals of high-spin Fe2+. Such an electronic state results from electrostatic and hybridization effects, the latter enabling a large reduction in the intra-atomic exchange splitting of the z2 electrons. © 2008 The American Physical Society.
    Original languageEnglish
    Article number115101
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume78
    Issue number11
    DOIs
    Publication statusPublished - 2 Sep 2008

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