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

Abstract

The 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.

Published version

References in corpus (2)

• Cooperative Effect of Electron Correlation and Spin-Orbit Coupling on the Electronic and Magnetic Properties of Ba2NaOsO6
• On the absence of a spiral magnetic order in Li2CuO2 with one-dimensional CuO2 ribbon chains

Cited by in corpus (8)

• Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3
• Prediction of High Temperature Quantum Anomalous Hall Effect in Two Dimensional Transition-Metal Oxides
• Two-Dimensional Bipolar Magnetic Semiconductor with High Curie Temperature and Electrically Controllable Spin Polarization Realized in Exfoliated Cr(pyrazine)${}_2$ Monolayer
• Most spin-1/2 transition-metal ions do have single ion anisotropy
• Role of Square Planar Coordination in the Magnetic Properties of Na4IrO4
• Electronic and magnetic structures of hole doped trilayer La(4-x)Sr(x)Ni3O8 from first principles calculations
• Electric-field-induced formation and annihilation of skyrmions in two-dimensional magnet
• Electronic Correlation-driven Exotic Quantum Phase Transitions in Infinite-layer Manganese Oxide