We report 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 this striking behavior relies on the double occupation of the 3dz2 orbitals of high-spin Fe2+. Such an electronic state results from the hybridization of iron's 3dz2 and 4s orbitals, which enables a large reduction of the intra-atomic exchange splitting of the z2 electrons. The generality of the phenomenon is discussed.
@article{arxiv.0804.0495,
title = {Understanding the Unique Structural and Electronic Properties of SrFeO2},
author = {J. M. Pruneda and Jorge Iniguez and Enric Canadell and Hiroshi Kageyama and Mikio Takano},
journal= {arXiv preprint arXiv:0804.0495},
year = {2009}
}
Comments
4 pages with 3 figures embedded. More information at http://www.icmab.es/dmmis/leem/jorge