Origin of the Structural and Magnetic Anomaly of the Layered Compound SrFeO2: A Density Functional Investigation

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dc.creatorXiang, H. J.
dc.creatorWei, Su-Huai
dc.creatorWhangbo, M. -H.
dc.date2008-01-07
dc.date2008-04-25
dc.date.accessioned2026-07-07T09:34:51Z
dc.date.available2026-07-07T09:34:51Z
dc.descriptionThe structural and magnetic anomaly of the layered compound SrFeO$_{2}$ were examined by first principles density functional calculations and Monte Carlo simulations. The down-spin Fe 3$d$ electron occupies the $d_{z^2}$ level rather than the degenerate ($d_{xz}$, $d_{yz}$) levels, which explains the absence of 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 inter-layer spin exchange is essential for the high Néel temperature.
dc.descriptionPublished version
dc.identifierhttps://arxiv.org/abs/0801.1137
dc.identifierhttp://arxiv.org/abs/0801.1137
dc.identifierPhys. Rev. Lett. 100, 167207 (2008)
dc.identifierdoi:10.1103/PhysRevLett.100.167207
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/159640
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titleOrigin of the Structural and Magnetic Anomaly of the Layered Compound SrFeO2: A Density Functional Investigation
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