AgSbTe_2材料电子结构和热电性质的第一性原理研究  

The First Principle Studies of the Electronic Structures and Thermoelectric Properties of AgSbTe_2

作　　者：赵国军[1] 郝艳飞[1] 闫凌加 王敬凯[2] 

机构地区：[1]内蒙古大学物理科学与技术学院,呼和浩特010021 [2]内蒙古大学数学科学学院,呼和浩特010021

出　　处：《内蒙古大学学报（自然科学版）》2014年第2期145-150,共6页Journal of Inner Mongolia University：Natural Science Edition

基　　金：国家大学生创新创业训练计划项目;内蒙古自然科学基金(No.2011MS0105);内蒙古自治区人才开发基金项目资助

摘　　要：采用基于第一性原理的线性完全势缀加平面波法(FLAPW)研究了AgSbTe2材料的电子能带结构和电子态密度.利用广义梯度近似(GGA)处理交换关联势,在自洽计算的基础上,利用弛豫时间近似下的线性玻尔兹曼输运理论计算了AgSbTe2材料的Seebeck系数随温度的变化.计算结果表明,电子总态密度主要由Ag原子和Te原子贡献,而在费米面附近的总态密度主要是由Te原子提供,而Te的p轨道态密度是总态密度的主要来源.同时发现,在300-600K的温度范围内,材料的Seebeck系数随着温度增加而增大,当温度为T=550K时Seebeck系数达到一个较为稳定的值137μV/K.With the first-principle linear completely potential augmented plane wave （FLAPW） based on Density Functional Theory （DFT）,AgSbTe2 material＇s electronic band structures and den- sity of states are studied. In the calculations,the generalized gradient approximation （GGA） is used to deal with exchange-correlation potential. Based on electronic self-consistent calculation results, u- sing Boltzmann transport theory,the Seebeck coefficient of AgSbTe2 is calculated. The results show that the total density of states is mainly contributed by Ag atoms and Te atoms,and the total densi- ty of states in the vicinity of the Fermi level are mainly provided by the Te atoms. Furthermore,the Te＇s p electron density of states are the main source o{ the total density of states. It is also found that,in the temperature range of 300--600K, the Seebeck coefficient of the material increases with temperature and tends to be a stable value 137μV/K at T----550K.

关 键 词：AgSbTe2 电子结构 热电性质 SEEBECK系数 

分 类 号：O481.1[理学—固体物理]