原子与分子物理学报2012，Vol.29Issue(5)：919-926,8.DOI:10.3969/j.issn.1000-0364.2012.05.028
Be、Mg掺杂AlN电子结构的第一性原理计算
First-principles calculations of the electronic structures for AlN doped with Be and Mg
摘要
Abstract
The electronic structures of pure and Be, Mg-doped wurtzite A1N were calculated using first-principle ultrasoft pseudo-potential approach of the plane wave based upon the density functional theory. The lattice parameters, binding energies, band structure, total density of states, partial density of states, the differential charge distribution and charge population of doped A1N crystals were also calculated and analyzed in detail. The results reveal that Be and Mg are the good p-type dopants, but the holes provided in Be-doped A1N crystal are more than that in Mg-doped A1N. So, Be is a better p-type dopant than Mg.关键词
AlN/p型掺杂AlN/电子结构/第一性原理Key words
A1N, p-type doped,electronic structure,first-principles分类
数理科学引用本文复制引用
袁娣,黄多辉,罗华锋..Be、Mg掺杂AlN电子结构的第一性原理计算[J].原子与分子物理学报,2012,29(5):919-926,8.基金项目
四川省教育厅项目(09ZC048) （09ZC048）
宜宾学院项目(2011z11) （2011z11）
