空位缺陷对方铅矿电子结构及浮选行为影响密度泛函理论.pdfVIP

第 20 卷第 9 期 中国有色金属学报 2010 年 9 月 Vol.20 No.9 The Chinese Journal of Nonferrous Metals Sep. 2010 文章编号：1004-0609(2010)09-1815-07 空位缺陷对方铅矿电子结构及 浮选行为影响的密度泛函理论 1, 2 1 1 1 2 陈建华 , 王 檑 , 陈 晔 , 李玉琼 , 郭 进 (1. 广西大学 资源与冶金学院，南宁 530004; 2. 广西大学 物理科学与工程技术学院，南宁 530004) 摘 要：利用基于密度泛函理论的第一性原理赝势方法，计算含有硫空位和铅空位的方铅矿的电子结构，并讨论 空位缺陷对方铅矿可浮性的影响。计算结果表明，铅空位缺陷使方铅矿费米能级降低，带隙变窄；而硫空位缺陷 则使方铅矿费米能级升高，带隙变宽，同时，方铅矿的半导体类型由 p 型变为 n 型。空位缺陷引起的电荷布居数 变化改变晶体中电子运动的状态，从而影响方铅矿的浮选行为。 关键词：方铅矿；空位缺陷；密度泛函理论；浮选 中图分类号：TD923.13 文献标志码：A Density functional theory of effects of vacancy defects on electronic structure and flotation of galena 1, 2 1 1 1 2 CHEN Jian-hua , WANG Lei , CHEN Ye , LI Yu-qiong , GUO Jin (1. College of Resources and Metallurgy，Guangxi University，Nanning 530004, China; 2. College of Physics Science and Technology, Guangxi University, Nanning 530004, China) Abstract ：Based on the first-principle method of density functional theory (DFT) and pseudopotentials, the electronic structures of PbS with vacancy defects were calculated, and the effects of vacancy defects on the flotation of PbS were discussed as well. The results show that Pb vacancy causes Fermi level to a lower energy, narrowing the band gap, while S vacancy causes Fermi level to a higher energy, increasing the band gap and changing the semiconductor type of PbS from p-type to n-type. Vacancy defects change the electric populations and the movement states of elec