Related Experiment Video
Updated: Jul 4, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Origin of the structural and magnetic anomalies of the layered compound SrFeO2: a density functional investigation
H J Xiang1, Su-Huai Wei, M-H Whangbo
1National Renewable Energy Laboratory, Golden, Colorado 80401, USA.
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.
Related Concept Videos
Valence Bond Theory
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Ferromagnetism
Imperfections in Crystal Structure: Stoichiometric Point Defects
Magnetic Susceptibility and Permeability
When diamagnetic materials are placed under an external magnetic field, the moments opposite to the field are induced. Hence, the susceptibility for diamagnets has a minimal negative value of 10-5–10-6. Since...
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

