Revisiting Properties of Ferroelectric and Multiferroic Thin Films under Tensile Strain from First Principles

Yurong Yang, Wei Ren, Massimiliano Stengel, X. H. Yan, and L. Bellaiche
Phys. Rev. Lett. 109, 057602 – Published 2 August 2012

Abstract

First-principles calculations are performed to revisit properties of (001) epitaxial BiFeO3 (BFO) and PbTiO3 thin films under tensile strain. While these two films possess different ground states when experiencing no misfit strain, they both exhibit the same, previously unknown phase for tensile strains above 5% at T=0K. This novel state is of orthorhombic Pmc21 symmetry and is macroscopically characterized by a large in-plane polarization coexisting with oxygen octahedra tilting in-phase about the out-of-plane direction. On a microscopic point of view, this Pmc21 state exhibits short atomic bonds and zigzag cation displacement patterns, unlike conventional ferroelectric phases and typical domains. Such unusual inhomogeneous patterns originate from the coexistence of polar and antiferroelectric distortions having the same magnitude and lead BFO films to be the first known material for which orbital ordering coexists with a large polarization. Furthermore, this Pmc21 state is also found in other perovskite films under tensile strain, which emphasizes its generality.

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  • Received 14 February 2012

DOI:https://doi.org/10.1103/PhysRevLett.109.057602

© 2012 American Physical Society

Authors & Affiliations

Yurong Yang1,2, Wei Ren1,3, Massimiliano Stengel4,5, X. H. Yan2,6, and L. Bellaiche1,*

  • 1Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701, USA
  • 2Physics Department, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China
  • 3Department of Physics, Shanghai University, 99 Shangda Road, Shanghai 200444, China
  • 4Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain
  • 5ICREA—Institució Catalana de Recerca i Estudis Avançats, ES-08010 Barcelona, Spain
  • 6College of Electronic Science and Engineering, Nanjing University of Posts and Telecommunication, Nanjing 210003, China

  • *laurent@uark.edu

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Vol. 109, Iss. 5 — 3 August 2012

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