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| NaxCoO2热电性质的第一性原理研究 | |
| 引用本文： | 王舒东,赵国军,K. Akai,M. Matsuura.NaxCoO2热电性质的第一性原理研究[J].内蒙古大学学报(自然科学版),2008,39(2):150-154. |
| 作者姓名： | 王舒东 赵国军 K. Akai M. Matsuura |
| 作者单位： | 1. 内蒙古大学物理系,呼和浩特,010021 2. 内蒙古大学物理系,呼和浩特,010021;Venture Business Laboratory, Yamaguchi University, Ube 755-8611, Japan 3. Media and Information Technology Center, Yamaguchi University, Ube 755-8611 ,Japan 4. Faculty of Engineering, Yamaguchi University, Ube 755-8611, Japan |
| 基金项目： | 513 Project of Inner Mongolia University, the Educational Science Foundation of InnerMongolia Autonomous Region of P. R. China (Project NJ06048), and the Natural ScienceFoundation of the Inner Mongolia of China(Project No. 200711020105).内蒙古大学513人才 |
| 摘 要： | 热电材料能够进行热能与电能的直接转化,对其进行理论研究对实际应用具有指导意义.NaxCoO2是一种新型的热电功能材料,近年来逐渐成为研究的热点.本文在基于密度泛函理论的第一性原理电子结构研究的基础上,利用恒定弛豫时间近似条件下的线性波尔兹曼方程研究了这种材料体系的热电性质,得出了其热电功率在确定温度下作为Na原子含量的函数. |
| 关 键 词： | NaxCoO2 热电功率 波尔兹曼方程 第一性原理 NaxCoO2 thermoelectric power Boltzmann equation first-principles calculation |
| 文章编号： | 1000-1638(2008)02-0150-05 |
| 修稿时间： | 2007年5月22日 |
First-principles Study of Thermoelectric Power of NaxCoO2 |
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| WANG Shu-dong,ZHAO Guo-jun,K. Akai,M. Matsuura.First-principles Study of Thermoelectric Power of NaxCoO2[J].Acta Scientiarum Naturalium Universitatis Neimongol,2008,39(2):150-154. | |
| Authors: | WANG Shu-dong ZHAO Guo-jun K Akai M Matsuura |
| Abstract: | The thermoelectric material can carry out the direct transformationbetween the heat energy and the electrical energy,and the fundamental researchabout it has the guiding sense to the practical application. NaxCoO2 is a newpotential thermoelectric functional material, and in recent years it graduallybecomes the aspect of the research. Based on the first-principles of densityfunctional theory and the research of electronic structure and thermopower,byusing the linearized Boltzmann transportation theory with the constantrelaxation time approximation, its thermoelectric power as a function of Naatoms content at the fixed temperature is obtained. |
| Keywords: | NaxCoO2 thermoelectric power Boltzmann equation first-principles calculation |
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