Understanding the Unique Structural and Electronic Properties of SrFeO2

Abstract

We report a first-principles study of SrFeO${}_2$, an infinite-layer oxide with Fe atoms in a perfect square-planar coordination down to essentially 0 K. Our results reveal this striking behavior relies on the double occupation of the 3$d_{z^2}$ orbitals of high-spin Fe${}^{2+}$. Such an electronic state results from the hybridization of iron's 3$d_{z^2}$ and 4$s$ orbitals, which enables a large reduction of the intra-atomic exchange splitting of the $z^2$ electrons. The generality of the phenomenon is discussed.

4 pages with 3 figures embedded. More information at http://www.icmab.es/dmmis/leem/jorge

References in corpus (2)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Origin of the Structural and Magnetic Anomaly of the Layered Compound SrFeO2: A Density Functional Investigation

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