在单轴微应变下Mg_2Si的电子性能变化

Electronic properties of Mg_2Si under uniaxial strain

本文基于密度泛函框架采用全电势线性缀加平面波加上局域轨道方法,研究在-3%—3%单轴应变下Mg_2Si的电子性能变化规律.通过能带结构和电子态密度的分析发现,在应变的作用下,Mg2Si的带隙逐渐变小,并且简并能带发生劈裂.Mg_2Si在压应变作用下,其电子性能变化明显,并且导带对压应变的响应更为明显.对Mg_2Si进行电子改性的研究可从压应变的角度出发.

The electronic of Mg)2 Si under uniaxial strain have been investigated using first principles calculations with the general potential linearized augmented plane- wave method. The band structure and electronic density of states have been analyzed in detail. The results indicate that the energy gap decrease under uniaxial strain. Moreover,these degenerate orbitals are split. The electrical properties are obviously changed under tensor strain,and the conduction bands are more sensitive to tensor strain.