摘要
采用基于密度泛函理论广义梯度近似方法,首先对BaTiO_3与(Ba_(0.5)Sr_(0.5))TiO_3进行几何优化,计算出相应晶体结构并与实验值对照,确定方法的可行性,运用该方法研究Zr掺杂(Ba_(0.5)Sr_(0.5))TiO_3晶格参数、电子结构及光学性质,进一步对比分析掺杂前后介电函数的变化情况。计算结果表明:所选取的方法计算结果与实验值符合较好,计算得到Zr掺杂(Ba_(0.5)Sr_(0.5))TiO_3晶体为四方相结构,与纯的BaTiO_3相比,对称性降低,介电函数峰值降低。
The crystal structure of BaTiO3 and（Ba（0.5）Sr（0.5））TiO3 ware studied by first principles method based on the generalized gradient approximation and compared with the experimental values,which support validity of the method. The lattice parameters,electrical structure and optical properties of Zr doped（Ba（0.5）Sr（0.5））TiO3 ware calculated and analyzed by the same method,and the dielectric function was analyzed. The result revealed that the structure of Zr-doped（Ba（0.5）Sr（0.5））TiO3 was tetragonal phase,lower than cubic phase of pure BaTiO3,and the dielectric constants and the dielectric peaks became lower.
出处
《贵州师范大学学报（自然科学版）》
CAS
2017年第4期109-114,共6页
Journal of Guizhou Normal University：Natural Sciences
基金
国家自然科学基金(10964002
10974139)
贵州省科学技术基金(黔科合J字[2011]2110号)
贵州省教育厅自然科学基金(黔教科20090041)
贵州师范大学博士科研基金
关键词
钛酸锶钡
第一性原理
电子结构
光学性质
BaTiO3
first principles
energy band structure
optical properties
