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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 structures and optical properties of Mn doped with Ru2Si3 have been studied by first-principles pseudopotential plane wave based on density functional theory and generalized gradient approximation (GGA). The calculation results show that the incorporation of such impurities increases the unit cell volume of Ru2Si3. When Mn is incorporated into Ru2Si3, the Ru atoms in the Ru atoms are replaced by Mn atoms to make the system stable and the conductivity type to p-type. The static dielectric function 1 (0) is very large and the value of the refractive index n0 changes greatly It’s 17.722.