MgB_2的电子结构与光学性质的理论计算  

Theoretical Calculation on Electronic Structure and Optical Properties of MgB_2

作　　者：柳福提[1] 张淑华[2] 程晓洪[1] 曾志强[1] 

机构地区：[1]宜宾学院物理与电子工程学院,四川宜宾644007 [2]宜宾学院实验与教学资源管理中心,四川宜宾644007

出　　处：《河北师范大学学报（自然科学版）》2013年第5期480-483,共4页Journal of Hebei Normal University：Natural Science

基　　金：四川省教育厅科研基金(13ZB0207)

摘　　要：基于密度泛函理论第一性原理,运用超软赝势平面波广义梯度近似方法,首先对MgB2晶体的结构进行了几何优化,得到与实验相符的晶格参数,然后对能带结构、态密度、复介电函数、折射率、发射谱、吸收谱、能量损失函数与能量的关系进行了理论计算.The geometric structure of MgB2 was optimized based on density functional theory,using ultra soft pseudo potential plane wave and generalized gradient approximation, and the lattice parametesr were obtained which are consists with the experimental results. The energy band structure, density of states, complex dielectric function, refractive index, reflectivity spectrum, absorption spectrum, and loss function were calculated systematically.

关 键 词：电子结构 光学性质 密度泛函理论 二硼化镁 

分 类 号：O482[理学—固体物理]