浮選行為影響的密度泛函理論
(1. 廣西大學 資源與冶金學院，南寧 530004; 2. 廣西大學 物理科學與工程技術(shù)學院，南寧 530004)
摘 要: 利用基于密度泛函理論的第一性原理贗勢方法，計算含有硫空位和鉛空位的方鉛礦的電子結(jié)構(gòu)，并討論空位缺陷對方鉛礦可浮性的影響。計算結(jié)果表明，鉛空位缺陷使方鉛礦費米能級降低，帶隙變窄；而硫空位缺陷則使方鉛礦費米能級升高，帶隙變寬，同時，方鉛礦的半導體類型由p型變?yōu)閚型。空位缺陷引起的電荷布居數(shù)變化改變晶體中電子運動的狀態(tài)，從而影響方鉛礦的浮選行為。
關(guān)鍵字: 方鉛礦；空位缺陷；密度泛函理論；浮選
electronic structure and flotation of galena
（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 electrons，which results in the change of flotation behaviors of PbS.
Key words: galena；vacancy detect; density functional theory; flotation
