%0 Journal Article
%T PbF2电子和光学性质的第一性原理研究<br>First principles study of electronic and optical properties of PbF2？？
%A 彭敏
%A 赵凤艳
%A 刘丽
%A 安辛友
%J 四川大学学报 (自然科学版)
%D 2015
%X 基于密度泛函理论, 采用赝势平面波方法研究了立方萤石结构PbF？？？？2？？的电子和光学性质. 基态下, 晶格常数？？a？？, 体积弹性模量？？B？？？？？？0？？与实验值和其他理论计算值一致. 通过其能带的研究, 发现立方萤石结构PbF？？？？2？？是一种直接？∠毒？缘体材料, 禁带宽度为4.41eV. 密立根电荷布居数和重叠集居数显示, 电子从Pb向F转移, 电荷主要集聚在Pb F键方向, 且PbF？？？？2？？是一种共价键与离子键共存的化合物. 为了更进一步的研究PbF？？？？2？？的光学性质, 本文还计算了PbF？？？？2？？的介电性质、吸收系数、复折射率、能量损失谱以及反射率. 结果表明: PbF？？？？2？？的主要吸收光区位于紫外光区, PbF？？？？2？？是一种优良的紫外光学材料.<br>The electronic and optical properties of cubic fluorite structure PbF？？？？2？？ were calculated by the plane wave pseudopotential method within the density functional theory. The calculated equilibrium lattice constant ？？a？？ and bulk modulus ？？B？？？？？？0？？ are in reasonable agreement with the available experimental and other calculated results. The band structure shows that the PbF？？？？2？？ is a direct band gap insulator. The band gap is 4.41eV. The Mulliken population analysis was performed. It is indicated that the charge transfer is from Pb to F, most of the charges are populated in the Pb？CF bond direction, and a mixture of covalent and weak ionic chemical bonding exists in PbF？？？？2？？. Furthermore, in order to understand the optical properties of PbF？？？？2？？, the dielectric function, absorption coefficient, complex refractive index, electronic energy loss spectroscopy and optical reflectivity were calculated. It is found that the main absorption parts locate at the UV region for PbF？？？？2？？, and PbF？？？？2？？ will be work excellent in the UV region as an optical material
%K 密度泛函理论 光学性质 PbF2&lt
%K br&gt
%K Density functional theory Optical properties PbF2
%U http://science.ijournals.cn/jsunature_cn/ch/reader/view_abstract.aspx?file_no=20153025&flag=1