摘要
采用基于密度泛函理论的广义梯度近似方法,首先对(Ba_(0.5)Sr_(0.5))TiO_3晶体进行几何优化,计算出相应晶体结构并与实验值对照,确定方法的可行性,运用相同的方法进一步研究Hf掺(Ba_(0.5)Sr_(0.5))TiO_(3 )晶格参数、电子结构及光学性质,重点对比分析了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Hf掺杂(Ba_(0.5)Sr_(0.5))TiO_3晶体为四方相结构,与(Ba_(0.5)Sr_(0.5))TiO_3相比对称性降低,介电常数呈下降趋势,介电峰呈展宽趋势.
The crystal structure of (Ba0.5Sr0.5)TiO3 was studied by the generalized gradient approximation based on fist principles method.Comparisons of the results with experimental values ensure that the method chosen is feasible.The lattice parameters,electrical structure and optical properties of Hf doped (Ba0.5Sr0.5)TiO3 were calculated and analyzed by the same method.The dielectric function was analyzed primarily.The calculated result shows that the structure of Hf doped (Ba0.5Sr0.5)TiO3 is tetragonal phase.Compared with (Ba0.5Sr0.5)TiO3,the symmetry and dielectric constants become lower,and the dielectric peak becomes widened.
作者
赵淑令
沈光先
ZHAO Shu-Ling;SHEN Guang-Xian(School of Physics and Electron,Guizhou Normal University,Guiyang 550001,China;No.8 Middle School of Zheng'an County,Zunyi 563400,China)
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2019年第1期114-118,共5页
Journal of Sichuan University(Natural Science Edition)
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)
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
能带结构
光学性质
(Ba0.5Sr0.5)TiO3
First-principles
Energy band structure
Optical properties
