Origin of the Structural and Magnetic Anomalies of the Layered Compound SrFeO2: A Density Functional Investigation
Journal Article
·
· Physical Review Letters
The structural and magnetic anomaly of the layered compound SrFeO{sub 2} are examined by first-principles density functional calculations and Monte Carlo simulations. The down-spin Fe 3d electron occupies the d{sub z}{sup 2} level rather than the degenerate (d{sub xz}, d{sub 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.
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC36-99-GO10337
- OSTI ID:
- 940678
- Journal Information:
- Physical Review Letters, Vol. 100, Issue 16, 2008; Related Information: Article No. 167207; ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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