Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials

Teng Gu, Timothy Scarbrough, Yurong Yang, Jorge Íñiguez, L. Bellaiche, and H. J. Xiang
Phys. Rev. Lett. 120, 197602 – Published 10 May 2018
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Abstract

The structure of ABO3 perovskites is dominated by two types of unstable modes, namely, the oxygen octahedral rotation (AFD) and ferroelectric (FE) mode. It is generally believed that such AFD and FE modes tend to compete and suppress each other. Here we use first-principles methods to show that a dual nature of the FE-AFD coupling, which turns from competitive to cooperative as the AFD mode strengthens, occurs in numerous perovskite oxides. We provide a unified model of such a dual interaction by introducing novel high-order coupling terms and explain the atomistic origin of the resulting new form of ferroelectricity in terms of universal steric mechanisms. We also predict that such a novel form of ferroelectricity leads to atypical behaviors, such as an enhancement of all the three Cartesian components of the electric polarization under hydrostatic pressure and compressive epitaxial strain.

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  • Received 22 September 2017
  • Revised 18 January 2018

DOI:https://doi.org/10.1103/PhysRevLett.120.197602

© 2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Teng Gu1,2, Timothy Scarbrough3, Yurong Yang3, Jorge Íñiguez4, L. Bellaiche3,*, and H. J. Xiang1,2,3,†

  • 1Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433, People’s Republic of China
  • 2Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093, People’s Republic of China
  • 3Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701, USA
  • 4Materials Research and Technology Department, Luxembourg Institute of Science and Technology (LIST), 41 Rue du Brill, L-4422 Belvaux, Luxembourg

  • *laurent@uark.edu
  • hxiang@fudan.edu.cn

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Issue

Vol. 120, Iss. 19 — 11 May 2018

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