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

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