Zn掺杂对MgB_2电子结构及超导转变温度的影响  

The effect of Zn doping on the electronic structure and superconductivity temperature of MgB_2

作　　者：李燕峰[1] 徐慧[1] 宋招权[2] 夏庆林[1] 程仕平[2] 

机构地区：[1]中南大学物理科学与技术学院,湖南长沙410083 [2]中南大学材料科学与工程学院,湖南长沙410083

出　　处：《中南大学学报（自然科学版）》2006年第5期925-931,共7页Journal of Central South University:Science and Technology

基　　金：教育部高校博士点基金资助项目(20020533001)

摘　　要：建立Zn掺杂含量不同的6个MgB2模型Mg1-xZnxB2(x=0,1/18,1/16,1/12,1/8,1/6),对模型进行参数优化,分析Zn掺杂对MgB2几何构型的影响;计算纯MgB2和x为1/6,1/8,1/12时掺杂模型的能带结构和态密度,对得到的结果进行分析和处理,并指出Zn掺杂时MgB2超导临界转变温度Tc变化的大致规律。根据强耦合BCS理论的Mc-Millan公式,推导第一性原理计算公式,计算Zn掺杂MgB2的超导临界转变温度Tc。Six models of MgB2 with different Zn concentrations, i. e. , Mg1-xZnxB2 （x=0, 1/18, 1/16, 1/12, 1/8, 1/6） were build up, the modules＇ parameters were optimized, and their effects on the geometry structure were compared before and after doping. The band structure and density of states（DOS） of pure and Zn doping Mg~ were calculated, the law of superconductive critical transition temperature（To） of Mg2 with Zn doping was gotten. The first principle compute formula was deduced based on the BCS theory and Me-Millan formula and Tc of the Zn doped MgB2 were computed.

关 键 词：Zn掺杂 第一性原理 电子结构 超导温度 

分 类 号：TG132.2[一般工业技术—材料科学与工程] TG146.2[金属学及工艺—合金]