| 0.5NdAlO3-0.5CaTiO3电子结构及光学性质的第一性原理计算 |
| |
| 引用本文： | 杨春燕,张蓉,张利民,可祥伟.0.5NdAlO3-0.5CaTiO3电子结构及光学性质的第一性原理计算[J].物理学报,2012,61(7):77702-077702. |
| |
| 作者姓名： | 杨春燕 张蓉 张利民 可祥伟 |
| |
| 作者单位： | 西北工业大学理学院, 空间应用物理与化学教育部重点实验室, 西安 710072 |
| |
| 基金项目： | 国家自然科学基金(批准号:51074129)资助的课题. |
| |
| 摘 要： | 采用基于第一性原理密度泛函理论的平面波赝势方法,对0.5NdAlO3-0.5CaTiO3晶体进行结构优化,并对其能带结构,态密度和光学性质进行了理论计算.结构优化后晶格参数与实验数据相符合,误差小于1%;能带计算结果表明0.5NdAlO3-0.5CaTiO3为间接带隙,带隙值为0.52eV;费米面附近的能带由Nd-4f,O-2p,Nd-4p,Al-3p,Ti-4d层的电子态密度确定.同时也计算了该结构的介电函数,反射率和复折射率等光学性质.
|
| 关 键 词： | 0.5NdAlO3-0.5CaTiO3 电子结构 光学性质 第一性原理 |
| 收稿时间： | 2011-06-10 |
Electronic structure and optical properties of 0.5NdAlO3-0.5CaTiO3 from first-principles calculation |
| |
| Yang Chun-Yan,Zhang Rong,Zhang Li-Min,Ke Xiang-Wei.Electronic structure and optical properties of 0.5NdAlO3-0.5CaTiO3 from first-principles calculation[J].Acta Physica Sinica,2012,61(7):77702-077702. |
| |
| Authors: | Yang Chun-Yan Zhang Rong Zhang Li-Min Ke Xiang-Wei |
| |
| Institution: | School of Science, Northwestern Polytechnical University, Key Laboratory of Space Applied Physics and Chemistry, Ministry of Education, Xi’an 710072, China |
| |
| Abstract: | The optimized crystal structure, energy band, density of states, and optical properties of 0.5NdAlO3-0.5CaTiO3 are calculated by the plane wave ultrasoft pseudopotential method based on the first-principles density functional theory. The optimized crystal parameters are in good agreement with the experimental ones and the errors are less than 1%. The calculated energy band results indicate that 0.5NdAlO3-0.5CaTiO3 has an indirect band gap of 0.52 eV. The energy band near Fermi level is determined by the density of states of Nd-4f, O-2p, Nd-4p, Al-3p, Ti-4d electrons. Moreover, the dielectric function, reflectivity and refractive index of 0.5NdAlO3-0.5CaTiO3 are also calculated. |
| |
| Keywords: | 0 5NdAlO3-0 5CaTiO3 electronic structure optical property first principle |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《物理学报》浏览原始摘要信息 |
| 点击此处可从《物理学报》下载免费的PDF全文 |
|
