Orbital occupation and magnetic moments of tetrahedrally coordinated iron in CaBaFe4O7

Details Orbital occupation and magnetic moments of tetrahedrally coordinated iron in CaBaFe4O7 Orbital occupation and magnetic moments of tetrahedrally coordinated iron in CaBaFe4O7

2010-11-22

arxiv.org/abs/1011.4818v1

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

CaBaFe4O7 is a mixed-valent transition metal oxide having both Fe2+ and Fe3+ ions in tetrahedral coordination. Here we characterize its magnetic properties by magnetization measurements and investigate its local electronic structure using soft x-ray absorption spectroscopy at the Fe L2,3 edges, in combination with multiplet cluster and spin-resolved band structure calculations. We found that the Fe2+ ion in the unusual tetrahedral coordination is Jahn-Teller active with the high-spin e^2 (up) t2^3 (up) e^1 (down) configuration having a x^2-y^2-like electron for the minority spin. We deduce that there is an appreciable orbital moment of about L_z=0.36 caused by multiplet interactions, thereby explaining the observed magnetic anisotropy. CaBaFe4O7, a member of the '114' oxide family, offers new opportunities to explore charge, orbital and spin physics in transition metal oxides.

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