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Octahedral engineering of orbital polarizations in charge transfer oxides
Journal article   Open access   Peer reviewed

Octahedral engineering of orbital polarizations in charge transfer oxides

Antonio Cammarata and James M. Rondinelli
Physical review. B, v 87(15)
19 Apr 2013
DOI: https://doi.org/10.1103/PhysRevB.87.155135
url
https://arxiv.org/pdf/1304.0982View
SubmittedarXiv.org - Non-exclusive license to distribute,  Open

Abstract

Materials Science Materials Science, Multidisciplinary Physical Sciences Physics Physics, Applied Physics, Condensed Matter Science & Technology Technology
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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Web of Science research areas
Materials Science, Multidisciplinary
Physics, Applied
Physics, Condensed Matter
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