Abstract
The -site-ordered cubic perovskite , where a partial Cu-Cr intersite charge transfer transition occurs at , was found to be an unconventional metallic and -type antiferromagnetic oxide. Neutron powder diffraction revealed a -type antiferromagnetic ordering at the Cr sites and no ordered moments at the Cu sites. Ab initio electronic structure calculations revealed that the narrowing of the Cr-O-Cr bands due to heavy tilting of the octahedra and the strong hybridization of the , and orbitals near the Fermi level give an unusual electronic structure in the vicinity of a localized-electron regime. The -type magnetic structure is primarily stabilized by nearest-neighbor antiferromagnetic superexchange interactions of the near-localized Cr spins. The ferromagnetic layers of the -type antiferromagnetic Cr-spin sublattice allow the spin-polarized electron transfer through the strongly hybridized Cu orbitals.
- Received 26 July 2015
- Revised 15 September 2016
DOI:https://doi.org/10.1103/PhysRevB.95.041109
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