应力作用下Ru2 Si3的光学性质

摘要

In this paper, the absorption of Ru2 Si3 , its conductivity, reflectivity and loss function under different i-sotropic stress(-20GPa、0GPa、20Gpa) have been calculated respectively by using the first-principle density func-tion theory pseudopotential method. The optical properties of stressed Ru2 Si3 have been investigated systematically. The simulated results show that the absorption of Ru2 Si3 increases when the isotropic stress changing from negative value to positive value and its refelecitivity decreases. This property is propitious to the Ru2 Si3 materials application in photoelectronic field.%采用赝势平面波法(源自第一性原理的密度泛函理论),计算了Ru2Si3在不同外压(-20GPa、0GPa、20Gpa)作用下的吸收谱、光电导谱、反射谱及能量损失函数,对Ru2 Si3在外压作用下的光学性质进行了理论研究。计算结果表明：随着压力由负压变化至正压,Ru2 Si3对光的吸收性能增强,反射特性减弱。这一特性将有利于Ru2 Si3材料在光电子领域中的应用。