压力对金属化合物Mg2Si光学性能影响的第一性原理研究  

First-principles Study of the Effect of Pressure on the Optical Properties of Metal Compound Mg2Si

作　　者：李安澜 高岩[1] 吴闯[1] 贺海升[1] LI Anlan;GAO Yan;WU Chuang;HE Haisheng(Shenyang Normal University,Shenyang Liaoning 110034)

机构地区：[1]沈阳师范大学

出　　处：《河南科技》2019年第29期135-137,共3页Henan Science and Technology

基　　金：校级重点“大学生创新创业训练计划”项目（201910166153）;国家级“大学生创新创业训练计划”项目（201910166011）

摘　　要：本文采用基于密度泛函理论的第一性原理方法,研究了压力对Mg2Si光学性质的影响。计算结果表明,0GPa压力环境下,其晶格参数与试验值吻合较好。同时,进一步计算分析了在0~40GPa高压作用下Mg2Si的折射率、反射率、吸收系数、能量损失函数和光电导率的变化情况。结果表明,压力可以有效调制Mg2Si的电子结构并改变其光学性能。In this paper, the first principle method based on density functional theory was used to study the effect of pressure on the optical properties of Mg2Si. The calculation results showed that the lattice parameters of the 0 GPa pressure environment agreed well with the experimental values. The changes of refractive index, reflectivity, absorption coefficient energy loss function and photoconductivity of Mg2Si under the high pressure of 0~40 GPa were further calculated. The results showed that the pressure could effectively modulate the electronic structure of Mg2Si and change its optical properties.

关 键 词：MG2SI 第一性原理 光学性质 

分 类 号：TG146.22[一般工业技术—材料科学与工程]