Effects of ferroelectric polarization on surface phase diagram: Evolutionary algorithm study of the BaTiO3(001) surface

Pengcheng Chen, Yong Xu, Na Wang, Artem R. Oganov, and Wenhui Duan
Phys. Rev. B 92, 085432 – Published 28 August 2015

Abstract

We have constructed the surface phase diagram of the BaTiO3(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000 candidate structures explored, a surface reconstruction of (2×1)TiO is discovered to be thermodynamically stable and have the p2mm plane group symmetry as observed experimentally. We find that the influence of ferroelectric polarization on the surface free energy can be either negligibly small or sizably large [over 1 eV per (2×1) supercell], depending strongly on the surface structure and resulting in a significant distinction of surface phase diagram with varying ferroelectric polarization. It is therefore feasible to control the surface stability by applying an external electric field. Our results may have important implications in understanding the surface reconstruction of ferroelectric materials and tuning surface properties.

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  • Received 27 October 2014
  • Revised 8 February 2015

DOI:https://doi.org/10.1103/PhysRevB.92.085432

©2015 American Physical Society

Authors & Affiliations

Pengcheng Chen1,2, Yong Xu1,2,3, Na Wang1,2, Artem R. Oganov4,5,6, and Wenhui Duan1,2,7,*

  • 1Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, People's Republic of China
  • 2Collaborative Innovation Center of Quantum Matter, Tsinghua University, Beijing 100084, People's Republic of China
  • 3Department of Physics, McCullough Building, Stanford University, Stanford, California 94305-4045, USA
  • 4Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, USA
  • 5Moscow Institute of Physics and Technology, Dolgoprudny City, Moscow Region 141700, Russian Federation
  • 6Northwestern Polytechnical University, Xi'an 710072, China
  • 7Institute for Advanced Study, Tsinghua University, Beijing 100084, People's Republic of China

  • *dwh@phys.tsinghua.edu.cn

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Issue

Vol. 92, Iss. 8 — 15 August 2015

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