| ReSi1.75电子结构的第一性原理研究 |
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| 引用本文： | 邱安宁,张澜庭,吴建生.ReSi1.75电子结构的第一性原理研究[J].物理学报,2007,56(8):4891-4895. |
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| 作者姓名： | 邱安宁 张澜庭 吴建生 |
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| 作者单位： | 上海交通大学材料科学与工程学院，教育部高温材料及高温测试开放实验室，上海 200030 |
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| 基金项目： | 上海市浦江人才计划 (批准号：05PJ14072)和国家自然科学基金(批准号：50571067)资助的课题. |
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| 摘 要： | 基于第一性原理全势线性缀加平面波方法和局域密度近似(LDA)，对ReSi1.75的基态晶格属性进行了研究. 结构优化的结果表明，ReSi1.75的基态平衡晶格常数比实验值小约0.6%. 在LDA计算基础上，考虑局域的Re的d电子库仑作用，用LDA+U方法计算了ReSi1.75的电子结构，发现当Ueff=U-J=4.4eV时，能带结构呈半导体性质. 具有0.12eV
关键词：
1.75')" href="#">ReSi1.75
局域密度近似
自相互修正作用
电子结构
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| 关 键 词： | ReSi1.75 局域密度近似 自相互修正作用 电子结构 |
| 文章编号： | 1000-3290/2007/56(08)/4891-05 |
| 收稿时间： | 2006-11-30 |
| 修稿时间： | 2006-11-30 |
First principles study of the electronic structure of ReSi1.75 |
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| Qiu An-Ning,Zhang Lan-Ting and Wu Jian-Sheng.First principles study of the electronic structure of ReSi1.75[J].Acta Physica Sinica,2007,56(8):4891-4895. |
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| Authors: | Qiu An-Ning Zhang Lan-Ting and Wu Jian-Sheng |
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| Institution: | Key Laboratory for High Temperature Materials and Testing of Ministry of Education, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai 200030, China |
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| Abstract: | First principles full-potential linearized augmented plane wave method with local density approximation (LDA) was applied to calculate the ground state properties of ReSi1.75 crystal. Optimized results show that the equilibrium lattice constant of ReSi1.75 is smaller than experimental data by about 0.6%. On the basis of LDA results, LDA+U method was used to calculate the electronic structure. When Ueff=U-J=4.4eV, ReSi1.75 has a narrow gap semiconductor band structure with an indirect gap of 0.12 eV and a direct gap of 0.36eV. Effective mass calculation shows the highly anisotropic character of ReSi1.75 crystals. The density of sates changes sharply near Fermi level，thus the thermoelectric properties can be improved by doping. |
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| Keywords: | ReSi1 75 local density approximation self-interaction correction electronic structure |
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