Origin of the structural and magnetic anomalies of the layered compound SrFeO2: a density functional investigation |
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Authors: | Xiang H J Wei Su-Huai Whangbo M-H |
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Institution: | National Renewable Energy Laboratory, Golden, Colorado 80401, USA. |
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Abstract: | The structural and magnetic anomaly of the layered compound SrFeO2 are examined by first-principles density functional calculations and Monte Carlo simulations. The down-spin Fe 3d electron occupies the d(z(2)) level rather than the degenerate (d(xz), d(yz)) levels, which explains the absence of a 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 interlayer spin exchange is essential for the high Néel temperature. |
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