First-principles study of structural instability and polarization in BaTiO3/SrTiO3 superlattice
Zhenye ZhuBiao WangYupeng ZhengHai WangQingkun LiChenliang Li(1)哈尔滨工业大学航天学院，哈尔滨 150001; (2)哈尔滨工业大学航天学院，哈尔滨 150001；中山大学理工学院光电材料和技术国家重点实验室，光电功能复合材料所，广州 510275
Abstract
We investigated structural instability and polarization of BaTiO3/SrTiO3 superlattice under stress by using first-principles calculation. Our results show that stress induces lattice distortion and charge transfer between Ti atom and O atom. With stress increasing，atomic displacement in BaTiO3/SrTiO3 superlattice grows gradually，resulting in the enhancement of polarization. Furthermore，polarization of superlattice BaTiO3/SrTiO3 can be controlled by changing the stress.
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