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• W2328247795 abstract "First-principles density functional calculations on the metal-insulator transition (MIT) in perovskite CaFeO${}_{3}$ point to local ferromagnetic coupling as the microscopic origin for the electronic ``charge order'' transition. Our atomic, electronic, and magnetic structure analyses reveal that the MIT results from a spin-assisted covalent bonding mechanism between the O 2$p$ and Fe 3$d$ states with anisotropic Fe-O bonds and negligible intersite Fe-Fe charge transfer. We suggest that control of the lattice distortions, which mediate the covalent bond formation, in oxides containing late transition-metal row cations in high valence states provides a platform to tailor electronic transitions." @default.
• W2328247795 created "2016-06-24" @default.
• W2328247795 creator A5007838414 @default.
• W2328247795 creator A5047142775 @default.
• W2328247795 date "2012-11-30" @default.
• W2328247795 modified "2023-10-02" @default.
• W2328247795 title "Spin-assisted covalent bond mechanism in “charge-ordering” perovskite oxides" @default.
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• W2328247795 doi "https://doi.org/10.1103/physrevb.86.195144" @default.
• W2328247795 hasPublicationYear "2012" @default.
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