BiFeO3 Domain Wall Energies and Structures: A Combined Experimental and Density Functional Theory+U Study

Yi Wang, Chris Nelson, Alexander Melville, Benjamin Winchester, Shunli Shang, Zi-Kui Liu, Darrell G. Schlom, Xiaoqing Pan, and Long-Qing Chen
Phys. Rev. Lett. 110, 267601 – Published 24 June 2013
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Abstract

We determined the atomic structures and energies of 109°, 180°, and 71° domain walls in BiFeO3, combining density functional theory+U calculations and aberration-corrected transmission electron microscopy images. We find a substantial Bi sublattice shift and a rather uniform Fe sublattice across the walls. The calculated wall energies (γ) follow the sequence γ109<γ180<γ71 for the 109°, 180°, and 71° walls. We attribute the high 71° wall energy to an opposite tilting rotation of the oxygen octahedra and the low 109° wall energy to the opposite twisting rotation of the oxygen octahedra across the domain walls.

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  • Received 18 April 2013

DOI:https://doi.org/10.1103/PhysRevLett.110.267601

© 2013 American Physical Society

Authors & Affiliations

Yi Wang1, Chris Nelson2, Alexander Melville3, Benjamin Winchester1, Shunli Shang1, Zi-Kui Liu1, Darrell G. Schlom3,4, Xiaoqing Pan2, and Long-Qing Chen1

  • 1Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
  • 2Department of Materials Science and Engineering, The University of Michigan, Ann Arbor, Michigan 48109, USA
  • 3Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, USA
  • 4Kavli Institute at Cornell For Nanoscale Science, Ithaca, New York 14853, USA

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Issue

Vol. 110, Iss. 26 — 28 June 2013

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