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Three-dimensional atomic scale electron density reconstruction of octahedral tilt epitaxy in functional perovskites

Author

Listed:
  • Yakun Yuan

    (Pennsylvania State University
    Materials Research Institute, Pennsylvania State University)

  • Yanfu Lu

    (Pennsylvania State University
    Materials Research Institute, Pennsylvania State University)

  • Greg Stone

    (Pennsylvania State University
    Materials Research Institute, Pennsylvania State University)

  • Ke Wang

    (Materials Research Institute, Pennsylvania State University)

  • Charles M. Brooks

    (Cornell University)

  • Darrell G. Schlom

    (Cornell University
    Kavli Institute at Cornell for Nanoscale Science)

  • Susan B. Sinnott

    (Pennsylvania State University
    Materials Research Institute, Pennsylvania State University)

  • Hua Zhou

    (Advanced Photon Source, Argonne National Laboratory)

  • Venkatraman Gopalan

    (Pennsylvania State University
    Materials Research Institute, Pennsylvania State University
    Pennsylvania State University)

Abstract

Octahedral tilts are the most ubiquitous distortions in perovskite-related structures that can dramatically influence ferroelectric, magnetic, and electronic properties; yet the paradigm of tilt epitaxy in thin films is barely explored. Non-destructively characterizing such epitaxy in three-dimensions for low symmetry complex tilt systems composed of light anions is a formidable challenge. Here we demonstrate that the interfacial tilt epitaxy can transform ultrathin calcium titanate, a non-polar earth-abundant mineral, into high-temperature polar oxides that last above 900 K. The comprehensive picture of octahedral tilts and polar distortions is revealed by reconstructing the three-dimensional electron density maps across film-substrate interfaces with atomic resolution using coherent Bragg rod analysis. The results are complemented with aberration-corrected transmission electron microscopy, film superstructure reflections, and are in excellent agreement with density functional theory. The study could serve as a broader template for non-destructive, three-dimensional atomic resolution probing of complex low symmetry functional interfaces.

Suggested Citation

  • Yakun Yuan & Yanfu Lu & Greg Stone & Ke Wang & Charles M. Brooks & Darrell G. Schlom & Susan B. Sinnott & Hua Zhou & Venkatraman Gopalan, 2018. "Three-dimensional atomic scale electron density reconstruction of octahedral tilt epitaxy in functional perovskites," Nature Communications, Nature, vol. 9(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-07665-1
    DOI: 10.1038/s41467-018-07665-1
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    Cited by:

    1. J. W. Lee & K. Eom & T. R. Paudel & B. Wang & H. Lu & H. X. Huyan & S. Lindemann & S. Ryu & H. Lee & T. H. Kim & Y. Yuan & J. A. Zorn & S. Lei & W. P. Gao & T. Tybell & V. Gopalan & X. Q. Pan & A. Gru, 2021. "In-plane quasi-single-domain BaTiO3 via interfacial symmetry engineering," Nature Communications, Nature, vol. 12(1), pages 1-8, December.

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