B掺杂Sr_2MgSi_2O_7电子结构的理论计算  

Theoretic Calculation on the Electronic Structures of Sr_2MgSi_2O_7 by B-doping

作　　者：姜洪义[1] 姬同坤[1] 李家亮[1] 

机构地区：[1]武汉理工大学材料科学与工程学院,武汉430070

出　　处：《武汉理工大学学报》2008年第9期5-8,共4页Journal of Wuhan University of Technology

基　　金：佛山市科技发展基金项目

摘　　要：利用基于密度泛函理论的超软赝势方法(PWP),结合局域密度近似(LDA)计算替位式掺杂B的Sr2MgSi2O7的电子结构。预测了B掺杂Sr2MgSi2O7的晶胞参数;对引入杂质前后电子结构的异同以及价键的性质进行了对比分析,结果表明杂质引入后,B所带正电荷为0.89,B—O键键长为1.494 8,B—O键表现出共价键性质,能带结构中出现了新的定域能级,态密度出现了新峰,说明B掺杂可以延长余辉时间。The geometry and electronic structure of Sr2MgSi2O7 doped with B have been computed by means of plane wave pseudo-potential method （PWP） with LDA. The cell parameters of Sr2MgSi2O7 have been forecasted. The similarities and differences of electric structure and bonds between Sr2MgSi2O7 doped with B and Sr2MgSi2O7 have been analyzed. The results indicate that new fixed energy levels appear in energy band of Sr2MgSi2O7 along with doping B, new peaks appear in electric density of states, the charge of B is 0.89, the bond of B--O is covalent, and the shortest length of B--O is 1. 494 8 A. The appearance of new fixed energy levels is one of the reasons why doping B can increase afterglow time.

关 键 词：第一性原理 SR2MGSI2O7 B掺杂 电子结构 

分 类 号：O612.4[理学—无机化学]