Phys. Rev. B 78, 115101 (2008) [5 pages]Structural and electronic properties of SrFeO2 from first principlesReceived 3 April 2008; revised 15 July 2008; published 2 September 2008 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 3dz2 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 URL:
http://link.aps.org/doi/10.1103/PhysRevB.78.115101
DOI:
10.1103/PhysRevB.78.115101
PACS:
71.20.−b, 71.15.Mb, 71.70.Ch
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