原子与分子物理学报2012，Vol.29Issue(1)：167-174,8.DOI:10.3969/j.issn.1000-0364.2012.01.030
Cu、Ag和Au掺杂AlN的电磁性质的第一性原理研究
First-principles study on electronic and magnetic properties of Cu, Ag, and Au-doped AlN
摘要
Abstract
Using the ultrapseudopotential method of plane wave based on density functional theory (DFT) , the lattice constants, magnetic moment, density of states and energy band structure were calculated and discussed in detail. The electronic structures show that the incorporation of Cu, Ag and Au introduce some impurity energy bands formed by the d state hybridizing with the 2p states of the N neighbors of impurity atom in the gap. Doping of Cu, Ag, and Au are all p-doping and enhance the conductivity of doping systems. The Cu-doped A1N has a half-metallic ferromagnetic behavior and its half-metallic energy gap is 0. 442 eV: suggesting a 100% polarization of the conduction carriers. The Ag-doped A1N has weak half-metallic ferromagnetism, while The Au-doped A1N has not half-metallic ferromagnetism. Therefore, compared by Ag and Au doping, Cu-doped A1N is more suitable for fabricating DMSs.关键词
AlN/铁磁性/稀磁半导体/第一性原理Key words
A1N/ ferromagnetism/ DMS/ first-principles分类
数理科学引用本文复制引用
聂招秀,王新强,高婷婷,鲁莉娅,程志梅,刘高斌..Cu、Ag和Au掺杂AlN的电磁性质的第一性原理研究[J].原子与分子物理学报,2012,29(1):167-174,8.基金项目
重庆市自然科学基金(CSTC-2007BB4137) （CSTC-2007BB4137）
