期刊
PHYSICAL REVIEW LETTERS
卷 100, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.167207
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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 Neel temperature.
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