Origin of the structural and magnetic anomalies of the layered compound SrFeO2: a density functional investigation.
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.
National Renewable Energy Laboratory, Golden, Colorado 80401, USA.
H J
HJ
Xiang
Su-Huai
SH
Wei
M-H
MH
Whangbo