Atomistic theory of hybrid improper ferroelectricity in perovskites

Hong Jian Zhao, Jorge Íñiguez, Wei Ren, Xiang Ming Chen, and L. Bellaiche
Phys. Rev. B 89, 174101 – Published 1 May 2014

Abstract

We discuss the so-called hybrid improper ferroelectricity (HIF) appearing in ABO3/ABO3 perovskite superlattices. By means of straightforward analytical derivations and/or associated graphical analysis, we demonstrate that two previously-proposed elemental interatomic couplings between the O6 octahedral rotations and the displacements of the A-site cations [Bellaiche and Íñiguez, Phys. Rev. B 88, 014104 (2013)] naturally reproduce and explain HIF in (ABO3)1/(ABO3)1 superlattices composed of layers that are only one unit cell thick. Further, we show that our approach permits an easy treatment of superlattices of arbitrary stacking direction and layer thickness. In particular, this allows us to predict (i) other previously overlooked types of HIF in (ABO3)1/(ABO3)1 superlattices and (ii) original and striking effects, such as the possibility of discretizing the magnitude of the spontaneous polarization in (ABO3)m/(ABO3)n systems when varying the m and n layer thicknesses. We further show first-principles results confirming the latter predictions.

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  • Received 20 February 2014
  • Revised 11 April 2014

DOI:https://doi.org/10.1103/PhysRevB.89.174101

©2014 American Physical Society

Authors & Affiliations

Hong Jian Zhao1,2, Jorge Íñiguez3, Wei Ren4, Xiang Ming Chen1, and L. Bellaiche2

  • 1Laboratory of Dielectric Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China
  • 2Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701, USA
  • 3Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain
  • 4Department of Physics, Shanghai University, 99 Shangda Road, Shanghai 200444, China

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Issue

Vol. 89, Iss. 17 — 1 May 2014

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