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Ferroelectricity and Elasticity of Rhombohedral BiFeO 3 Under Uniaxial Stress
Author(s) -
Dong Huafeng,
Wu Zhigang,
Wu Fugen,
Li Jingbo
Publication year - 2018
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201700431
Subject(s) - ferroelectricity , materials science , trigonal crystal system , polarization (electrochemistry) , multiferroics , photocurrent , condensed matter physics , elasticity (physics) , stress (linguistics) , composite material , optoelectronics , crystallography , crystal structure , physics , chemistry , dielectric , linguistics , philosophy
We report on first‐principles calculations of electric polarization in multiferroic rhombohedral BiFeO 3 under the [111] uniaxial stress, and our results suggest that the polarization varies nearly linearly from 75.5 to 97.1 μC cm −2 within the stress range of 8 to −8 GPa. The change of polarization is mainly due to atomic displacements since the calculated Born effective charges barely change under stress. We also compute the elastic stiffness coefficients and the elastic compliance coefficients, and these results demonstrate that the rhombohedral structure of BiFeO 3 remains stable under the uniaxial stress between 8 and −8 GPa. Because in a ferroelectric‐based photovoltaic cell the photocurrent is proportional to the magnitude of electric polarization, it is possible to improve the photovoltaic efficiency of BiFeO 3 thin film by applying uniaxial stress.