Octahedral engineering of orbital polarizations in charge transfer oxides

Antonio Cammarata*, James M. Rondinelli

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

28 Scopus citations


Negative charge transfer ABO3 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°. 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.

Original languageEnglish (US)
Article number155135
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number15
StatePublished - Apr 19 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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