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应力作用下铁电超晶格BaTiO₃/SrTiO₃的结构和极化的第一性原理研究

First-principles study of structural instability and polarization in BaTiO₃/SrTiO₃ superlattice

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【Author】 Zhu Zhen-Ye~ 1) Wang Biao~ 1)2) Zheng Yue~ 1) Wang Hai~ 1) Li Qing-Kun~ 1) Li Chen-Liang~ 1) 1)(School of Astronautics,Harbin Institute of Technology,Harbin 150001,China)2)(State Key Laboratory of Optoelectronic Materials and Technologies/Institute of Optoelectronicand Functional Composite Materials and School of Physics and Engineering,Sun Yat-sen University,Guangzhou 510275,China)

【机构】哈尔滨工业大学航天学院；哈尔滨工业大学航天学院哈尔滨150001；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；

【摘要】通过第一性原理计算,研究了在不同应力作用下铁电超晶格BaTiO3/SrTiO3的结构以及自发极化的变化.结果显示,在应力作用下,晶格发生变形,并且沿着c轴在Ti原子和O原子之间电荷发生传输.随着应力的增加,超晶格中各类原子沿着c轴的位移都会有不同程度上的增加,造成了铁电超晶格的自发极化不断提高.此外,在该模型中,通过变化所施加的应力,可以控制超晶格的极化性质.更多还原

【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.更多还原