Structural and electronic properties of SrFeO2 from first principles

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

doi:10.1103/PhysRevB.78.115101

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 language	English
Article number	115101
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	78
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevB.78.115101
Publication status	Published - 2 Sep 2008

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title = "Structural and electronic properties of SrFeO2 from first principles",

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. {\textcopyright} 2008 The American Physical Society.",

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AU - Íñiguez, Jorge

AU - Canadell, Enric

AU - Kageyama, Hiroshi

AU - Takano, Mikio

PY - 2008/9/2

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N2 - 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.

AB - 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.

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DO - 10.1103/PhysRevB.78.115101

M3 - Article

VL - 78

IS - 11

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Structural and electronic properties of SrFeO2 from first principles

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