Journal article
Spin-assisted covalent bond mechanism in "charge-ordering" perovskite oxides
Physical review. B, Condensed matter and materials physics, v 86(19)
30 Nov 2012
Abstract
First-principles density functional calculations on the metal-insulator transition (MIT) in perovskite CaFeO3 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 2p and Fe 3d 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.
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Details
- Title
- Spin-assisted covalent bond mechanism in "charge-ordering" perovskite oxides
- Creators
- Antonio Cammarata - Drexel UniversityJames M. Rondinelli - Drexel University
- Publication Details
- Physical review. B, Condensed matter and materials physics, v 86(19)
- Publisher
- Amer Physical Soc
- Number of pages
- 5
- Grant note
- N00014-11-1-0664 / ONR; Office of Naval Research NSF; National Science Foundation (NSF) DOE-BES; United States Department of Energy (DOE)
- Resource Type
- Journal article
- Language
- English
- Web of Science ID
- WOS:000311715000003
- Scopus ID
- 2-s2.0-84870436075
- Other Identifier
- 991019330793404721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter