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Journal article
Octahedral engineering of orbital polarizations in charge transfer oxides
Physical review. B, v 87(15)
19 Apr 2013
Abstract
Negative charge transfer ABO(3) oxides may undergo electronic metal-insulator transitions (MIT) concomitant with a dilation and contraction of nearly rigid octahedra. On both sides of the MIT are in-phase or out-of-phase (or both) rotations of adjacent octahedra that buckle the B-O-B bond angle away from 180 degrees. Using density functional theory with the PBEsol+U approach, we describe an octahedral engineering avenue to control the B 3d and O 2p orbital polarization through enhancement of the BO6 rotation "sense" rather than solely through conventional changes to the B-O bond lengths, i.e., crystal field distortions. Using CaFeO3 as a prototypical material, we show the flavor of the octahedral rotation pattern when combined with strain-rotation coupling and thin film engineering strategies offers a promising avenue to fine tune orbital polarizations near electronic phase boundaries. DOI: 10.1103/PhysRevB.87.155135
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Details
- Title
- Octahedral engineering of orbital polarizations in charge transfer oxides
- Creators
- Antonio Cammarata - Drexel UniversityJames M. Rondinelli - Drexel University
- Publication Details
- Physical review. B, v 87(15)
- Publisher
- Amer Physical Soc
- Number of pages
- 6
- Grant note
- N00014-11-1-0664 / ONR; Office of Naval Research OCI-1053575 / NSF; National Science Foundation (NSF) N66001-12-4224 / DARPA; United States Department of Defense; Defense Advanced Research Projects Agency (DARPA)
- Resource Type
- Journal article
- Language
- English
- Web of Science ID
- WOS:000317823400001
- Scopus ID
- 2-s2.0-84877062505
- Other Identifier
- 991019330914104721
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