单斜相二氧化铪电子结构与光学性质的计算  

Calculations of the Electronic Structure and Optical Properties of the Monoclinic Phase HfO_2

作　　者：程晓洪[1] 柳福提[1] 

机构地区：[1]宜宾学院物理与电子工程学院,四川宜宾644007

出　　处：《河北师范大学学报（自然科学版）》2015年第2期128-132,共5页Journal of Hebei Normal University：Natural Science

基　　金：四川省教育厅科研基金(13ZB0207);宜宾学院科研项目(2012S12)

摘　　要：基于密度泛函理论,利用超软赝势平面波方法首先对单斜晶相二氧化铪(m-HfO2)的电子结构进行了第一性原理计算,得到了能带结构、总态密度与分态密度.然后,对m-HfO2的光学线性响应函数随光子能量的变化关系进行了理论预测,计算得到了复介电函数、折射率、反射谱、吸收谱、光电导等光学性质,并从理论上对电子结构与光学性质之间的关系进行了分析讨论.The electronic structures of the monoclinic phase HfO2 were calculated by using first-principles ultra-soft pseudopotential method of plane wave based on the density functional theory.The energy band structure,total density of states and partial density of states were obtained.The optical linear response function of the monoclinic phase HfO2 as a function of photon energy was predicted theoretically,and the complex dielectric function,refractive index,reflectivity,optical absorption and optical conductivity were derived.The relationship between the electronic structure and optical properties of the monoclinic phase HfO2 was investigated.

关 键 词：单斜相 二氧化铪 电子结构 光学性质 

分 类 号：O482[理学—固体物理]