Hf掺杂(Ba_(0.5)Sr_(0.5))TiO_3电子结构及光学性能的第一性原理研究
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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(Ba_(0.5)Sr_(0.5))TiO_3 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(Ba_(0.5)Sr_(0.5))TiO_3 were calculated and analyzed by the same method. The dielectric function was analyzed primarily. The calculated result shows that the structure of Hf doped(Ba_(0.5)Sr_(0.5))TiO_3 is tetragonal phase. Compared with(Ba_(0.5)Sr_(0.5))TiO_3, the symmetry and dielectric constants become lower, and the dielectric peak becomes widened.
The crystal structure of(Ba_(0.5)Sr_(0.5))TiO_3 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(Ba_(0.5)Sr_(0.5))TiO_3 were calculated and analyzed by the same method. The dielectric function was analyzed primarily. The calculated result shows that the structure of Hf doped(Ba_(0.5)Sr_(0.5))TiO_3 is tetragonal phase. Compared with(Ba_(0.5)Sr_(0.5))TiO_3, the symmetry and dielectric constants become lower, and the dielectric peak becomes widened.
引文
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[9] 李东翔, 李瑞琴, 覃信茂, 等. 第一性原理计算C掺杂金红石型TiO2的磁性和光学性质 [J]. 原子与分子物理学报, 2017, 34: 1155.
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[11] 杨云飞, 张晋敏, 范梦慧, 等. B、N单掺杂3C-SiC电子结构和光学性质的第一性原理研究 [J]. 原子与分子物理学报, 2017, 34: 1187.
[2] 王渊旭, 王春雷, 钟维烈, 等. SrHfO3和SrTiO3光学特性的第一性原理研究 [J]. 物理学报, 2004, 53: 214.
[3] Kuo S Y, Liao W Y, Hsieh W F. Structural ordering transition and repulsion of the giant LO-TO splitting in poly crystalline BaxSr1-xTiO3 [J]. Phys Rev B, 2001, 64: 2241031.
[4] Li M L, Liang H, Xu M X. Simple oxalate precursor route for the preparation of brain-like shaped barium-strontium titanate: Ba0.6Sr0.4TiO3 [J]. Mater Chem Phys, 2008, 112: 337.
[5] 孔祥兰, 侯芹英, 苏希玉, 等. Ba0.5Sr0.5TiO3电子结构和光学性质的第一性原理研究 [J]. 物理学报, 2009, 58: 4128.
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[7] 张春红, 张忠政, 邓永荣, 等. 稀土(Sc、Y、La)掺杂CdS光电性质的第一性原理研究 [J]. 四川大学学报: 自然科学版, 2017, 54: 108.
[8] 詹国富, 陈芳琴, 朱俊, 等. 二氧化铂高压结构相变,弹性和热力学性质的第一性原理计算 [J]. 四川大学学报: 自然科学版, 2016, 53: 1290.
[9] 李东翔, 李瑞琴, 覃信茂, 等. 第一性原理计算C掺杂金红石型TiO2的磁性和光学性质 [J]. 原子与分子物理学报, 2017, 34: 1155.
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[11] 杨云飞, 张晋敏, 范梦慧, 等. B、N单掺杂3C-SiC电子结构和光学性质的第一性原理研究 [J]. 原子与分子物理学报, 2017, 34: 1187.