Ru2Si3在应力作用下的第一性原理研究

摘要

Electronic structure and optical properties of Stressed Ru2Si3have been calculated and compared using the first-principle density function theory pseudopotential method. The calculated results show that the energy band-gap increases with increasing the positive stress; the energy band-gap decreases with increasing the negative stress, and Ru2Si3always is direct band-gap semiconductor. The curves of optical properties tend to high-energy direction with increasing the stress.%采用基于第一性原理的密度泛函理论(Density functional theory)赝势平面波方法,对应力下Ru2Si3的电子结构和光学性质进行了理论计算和比较.计算结果表明:随着正应力的逐渐增大,导带向高能方向移动,带隙Eg明显展宽；随着负应力的逐渐增大,带隙缓慢减小并且始终为直接带隙.光学性质曲线随着负应力的不断减小至正应力的不断增大都向高能方向漂移.