Origin of the Structural and Magnetic Anomalies of the Layered CompoundSrFeO2: A Density Functional Investigation

2008/01/31 by Hongjun Xiang, H. J. Xiang, Su-Huai Wei +3 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Magnetic and transport properties of perovskites and related materials #Multiferroics and related materials #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevlett.100.167207

published as Phys. Rev. Lett. 100, 167207 (2008) · Published version

arxiv created 2008/04/25 · openalex publication_date 2008/04/25 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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.

Citations

• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Cooperative effect of electron correlation and spin-orbit coupling on the electronic and magnetic properties ofBa2NaOsO6
• Self-interaction correction to density-functional approximations for many-electron systems
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

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