Na_xCoO_2热电性质的第一性原理研究(英文)  

First-principles Study of Thermoelectric Power of NaxCoO_2

作　　者：王舒东[1] 赵国军[1,2] K. Akai M. Matsuura 

机构地区：[1]内蒙古大学物理系,呼和浩特010021 [2]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

出　　处：《内蒙古大学学报（自然科学版）》2008年第2期150-154,共5页Journal of Inner Mongolia University：Natural Science Edition

基　　金：内蒙古大学513人才基金;内蒙教育厅基金(NJ06048);内蒙古自然科学基金(200711020105)~~

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.The thermoelectric material can carry out the direct transformation between the heat energy and the electrical energy ,and the fundamental research about it has the guiding sense to the practical application. NaxCoO2 is a new potential thermoelectric functional material, and in recent years it gradually becomes the aspect of the research. Based on the first-principles of density functional theory and the research of electronic structure and thermopower,by using the linearized Boltzmann transportation theory with the constant relaxation time approximation, its thermoelectric power as a function of Na atoms content at the fixed temperature is obtained.

关 键 词：NaxCoO2 热电功率 波尔兹曼方程 第一性原理 

分 类 号：O481.1[理学—固体物理]