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.
出处
《中南大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
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)
关键词
Zn掺杂
第一性原理
电子结构
超导温度
Zn doped
the first principle
electronic structure
superconductivity temperature
