The first-principles study of ferroelectric behaviours of PbTiO3/SrTiO3 and BaTiO3/SrTiO3 superlattices
Zhu Zhen-Ye(朱振业)a), Wang Biao(王彪)a)b)† , Wang Hai(王海)a), Zheng Yue(郑跃)a), and Li Qing-Kun(李青坤)a)
a School of Astronautics, Harbin Institute of Technology, Harbin 150001, China; b School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275, China
Abstract We have performed the first-principles calculation to investigate the origins of ferroelectricities and different polarization behaviours of superlattices BaTiO$_{3}$/SrTiO$_{3}$ and PbTiO$_{3}$/SrTiO$_{3}$. The density of state (DOS) and electronic charge profiles show that there are strong hybridizations between atoms Ti and O and between atoms Pb and O which play very important roles in producing the ferroelectricities of superlattices BaTiO$_{3}$/SrTiO$_{3}$ and PbTiO$_{3}$/SrTiO$_{3}$. Owing to the decline of internal electric field in SrTiO$_{3}$ (ST) layer, the tetragonality and polarizations of superlattices decrease with increasing the fraction of SrTiO$_{3}$ in the superlattices. We find that the polarization of PbTiO$_{3}$/SrTiO$_{3}$ is larger$_{ }$than that of BaTiO$_{3}$/SrTiO$_{3}$ at the same ratio of components, because the polarization mismatch between PbTiO$_{3}$ and SrTiO$_{3}$ is larger than that between BaTiO$_{3}$ and SrTiO$_{3}$. The polarization and tetragonality are enhanced with respect to those of bulk tetragonal BaTiO$_{3}$ in the superlattices BaTiO$_{3}$/SrTiO$_{3}$, while the polarization and tetragonality are reduced with respect to those of bulk tetragonal PbTiO$_{3}$ in superlattices PbTiO$_{3}$/SrTiO$_{3}$.
Received: 24 September 2006
Revised: 10 January 2007
Accepted manuscript online:
Fund: Project supported by the
National Natural Science Foundation of China (Grant Nos~10572155,
10172030 and 50232030).
Cite this article:
Zhu Zhen-Ye(朱振业), Wang Biao(王彪), Wang Hai(王海), Zheng Yue(郑跃), and Li Qing-Kun(李青坤) The first-principles study of ferroelectric behaviours of PbTiO3/SrTiO3 and BaTiO3/SrTiO3 superlattices 2007 Chinese Physics 16 1780
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