搜索

x
中国物理学会期刊

BaTiO3/SrTiO3(1:1)超晶格的晶格动力学、介电和压电性能的第一性原理研究

CSTR: 32037.14.aps.63.126301

First-principles study of the lattice dynamics, dielectric and piezoelectric response in BaTiO3/SrTiO3 (1:1) superlattice

CSTR: 32037.14.aps.63.126301
PDF
导出引用
  • 对于BaTiO3/SrTiO3(BTO/STO)沿001方向有序的1:1超晶格,从最高对称性的P4/mmm 结构出发,用第一性原理计算了布里渊区中心声子,通过冻结不稳定声子得到P4mm和Amm2结构,进一步冻结不稳定声子得到其基态单斜Cm结构. 计算了三种畸变结构的自发极化及Cm 结构的电子和声子对介电和压电的贡献. 分析表明:ε22和e26 主要来自于频率为197,146和97 cm-1的A”声子的贡献;ε33 和e33 主要来自于频率为189和139 cm-1 的A’声子的贡献;ε11 和e11 主要来自于频率为246 cm-1的A’声子的贡献. 根据离子对介电和压电张量各分量的贡献可知,Ti 和O 离子对介电和压电有比较大的贡献.

     

    The crystal structure, spontaneous polarization, contributions of electrons and phonons to the dielectric and piezoelectric responses of BaTiO3/SrTiO3 (1:1) 10-atom superlattice are calculated using first-principles. We explore the ground structure from the highest P4/mmm phase by successively freezing the unstable polar modes. We find that the ground structure possesses the Cm symmetry. The contributions of phonons to dielectric and piezoelectric tensor coming from individual atoms and individual modes are explored. Detailed analysis shows that the ε22 and e26 are mainly due to the A“phonons with ωλ=197 and 146 cm-1, while the A” phonons with ωλ=97 cm-1 also make relatively large contributions. The ε33 and e33 are mainly due to the A' phonons with ωλ=189 and 139 cm-1. The ε11 and e11 are mainly due to the A' phonons with ωλ=246 cm-1. On the other hand, the O and Ti atoms make great contributions to the lattice dielectric and piezoelectric responses.

     

    目录

    /

    返回文章
    返回