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CoSi电子结构第一性原理研究
引用本文:潘志军,张澜庭,吴建生.CoSi电子结构第一性原理研究[J].物理学报,2005,54(1):328-332.
作者姓名:潘志军  张澜庭  吴建生
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测试开放实验室,上海 200030
基金项目:上海市应用材料研究与发展基金(批准号:0317),国家自然科学基金 (批准号:59902003) 资助的课题.
摘    要:采用基于第一性原理的密度泛函理论全势线性扩展平面波法,首先对CoSi的晶胞参数进行优化计算,CoSi多粒子系统的最低能量为-134684297Ry,此时其晶胞处于最稳态,与最稳态对应的晶胞体积V0等于5899360a.u.3,晶胞参数为a=b=c=04438nm;然后计算了优化后的CoSi的电子结构及Si侧Al掺杂的CoSi075Al025的电子结构并分析了两者的电子结构特征,计算的CoSi电子能态密度与已有的计算结果整体形貌相同,但存在局部差异,Al掺杂后费米面发生了偏移;最后探讨了两者的电子结构对热电性能的影响,Al掺杂可提高CoSi的材料参数B,因此有望提高其热电性能. 关键词: 第一性原理 电子结构 热电性能

关 键 词:第一性原理  电子结构  热电性能
收稿时间:2004-05-11

First-principles study of electronic structure for CoSi
Pan Zhi-Jun,Zhang Lan-Ting and Wu Jian-Sheng.First-principles study of electronic structure for CoSi[J].Acta Physica Sinica,2005,54(1):328-332.
Authors:Pan Zhi-Jun  Zhang Lan-Ting and Wu Jian-Sheng
Abstract:In this paper,by using the linearized augmented plane wave based on the density functional theory of the first principles,the parameters of a unit cell were optimized for CoSi firstly. The steady state energy of a many-particle system was -13468.4297Ry. The corresponding volume and lattice parameter of the unit cell in the steady state were 589.9360a.u. 3 and 0.4438nm respectively. Secondly,the calculations of the electronic structures for CoSi and CoSi 0.75Al 0.25 were performed. At the same time,the characteristics of electronic structures of CoSi and CoSi 0.75Al 0.25 were analyzed. The shape of density of states of CoSi in this paper is almost the same as that of the existing calculations except for some differences. The Fermi level of CoSi 0.75Al 0.25 shifted slightly,compared with that of CoSi. Finally,the intrinsic relations between the electronic structures of CoSi and CoSi 0.75Al 0.25 and their respective thermoelectric properties were discussed in detail. The increase of material factor B of CoSi 0.75Al 0.25 was attributed to the doping with Al. Therefore,doping was a practicable means to improve the thermoelectric property of CoSi.
Keywords:first-principles  electronic structure  thermoelectric property
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