摘要
采用基于密度泛函理论的第一性原理赝势平面波计算方法,结合广义梯度近似(GGA)对Ru2Si3掺入Mn的电子结构和光学性质进行了研究。计算结果表明:掺入这种杂质使得Ru2Si3的晶胞体积均有所增大。Ru2Si3中掺入Mn时,Mn原子替换RuI位的Ru原子使得体系处于稳定态,导电类型变为p型,静态介电函数1(0)非常大,同时折射率n0的值变化较大,达到了17.722。
The electronic structure and optical properties of impurity Mn-doped Ru2Si3 have been studied using the first principle plane-wave pseudo-potential method based on the density function theory.The calculated results show that Mn doping makes the cell volume of Ru2Si3 increase.With Mn addition into Ru2Si3,Mn replaces Ru atoms of RuI,making the system in steady state.The conductivity type changes into p-type,the static dielectric function value ε 1（0） is very large,and the value of the refractive index n 0 changes greatly to reach 17.722.
出处
《稀有金属材料与工程》
SCIE
EI
CAS
CSCD
北大核心
2012年第10期1775-1779,共5页
Rare Metal Materials and Engineering
基金
国家自然科学基金(2908YB013001
110360706023)
国家"973"计划(1J2009CB320300
1J2006CB604904)
吉林省自然科学基金(201115122)
