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Title: Strain tunable ferroelectric and dielectric properties of BaZrO{sub 3}

The crucial role of epitaxial (in-plane) strain on the structural, electronic, energetic, ferroelectric, and dielectric properties of BaZrO{sub 3} (BZO) is investigated using density-functional theory calculations. We demonstrate that the BZO crystal subjected to a critical compressive (or tensile) strain exhibits non-trivial spontaneous polarization that is higher than that of well-known ferroelectrics BaTiO{sub 3}, while the BZO crystal is essentially paraelectric in the absence of strain. The electronic structure and Born-effective-charge analyses elucidate that the strain-induced paraelectric-to-ferroelectric transition is driven by the orbital hybridization of d-p electrons between zirconium and oxygen. Through the strain-induced paraelectric-to-ferroelectric phase transition, the dielectric response of BZO is significantly enhanced by the in-plane strain. The tensile strain increases the in-plane dielectric constant by a factor of seven with respect to that without the strain, while the compression tends to enhance the out-of-plane dielectric response. Therefore, strain engineering makes BZO an important electromechanical material due to the diversity in ferroelectric and dielectric properties.
Authors:
 [1] ; ; ;  [2] ;  [1] ;  [3]
  1. Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China)
  2. Department of Mechanical Engineering and Science, Kyoto University, Nishikyo-ku, Kyoto 615-8540 (Japan)
  3. (Japan)
Publication Date:
OSTI Identifier:
22304138
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BARIUM COMPOUNDS; COMPRESSION; CRYSTALS; DENSITY FUNCTIONAL METHOD; EFFECTIVE CHARGE; ELECTRONIC STRUCTURE; EPITAXY; FERROELECTRIC MATERIALS; OXYGEN; PERMITTIVITY; PHASE TRANSFORMATIONS; POLARIZATION; STRAINS; TITANATES; ZIRCONATES