Origin of the Structural and Magnetic Anomaly of the Layered Compound SrFeO2: A Density Functional Investigation

Details Origin of the Structural and Magnetic Anomaly of the Layered Compound SrFeO2: A Density Functional Investigation Origin of the Structural and Magnetic Anomaly of the Layered Compound SrFeO2: A Density Functional Investigation

2008-01-07

arxiv.org/abs/0801.1137v2

Phys. Rev. Lett. 100, 167207 (2008)

Physics

Condensed Matter

Materials Science

Published version

Scientific paper

10.1103/PhysRevLett.100.167207

The structural and magnetic anomaly of the layered compound SrFeO$_{2}$ were examined by first principles density functional calculations and Monte Carlo simulations. The down-spin Fe 3$d$ electron occupies the $d_{z^2}$ level rather than the degenerate ($d_{xz}$, $d_{yz}$) levels, which explains the absence of Jahn-Teller instability, the easy ab-plane magnetic anisotropy and the observed three-dimensional (0.5, 0.5, 0.5) antiferromagnetic order. Monte Carlo simulations show that the strong inter-layer spin exchange is essential for the high N\'eel temperature.

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