物理学报2013，Vol.62Issue(1)：377-384,8.DOI:10.7498/aps.62.017103
稀土元素(Ce,Pr)掺杂GaN的电子结构和光学性质的理论研究
Theory study of rare earth (Ce, Pr) doped GaN in electronic structrue and optical property
摘要
Abstract
Using the pseudopotential plane-wave method within the density functional theory as implemented in the Vienna ab-initio simulation package, we investigate the crystal parameters, electronic structures and optical properties of rare earth Ce and Pr doped GaN. The local spin density approximation with Hubbard-U corrections method is used to treat the correlation effect of strongly localized rare-earth 4f electron states. The results show that the crystal parameters increase after doping Ce and Pr in GaN. The Ce impurity introduces defect level in the gap while for Pr the level lies near the valence band maximum, and the defect levels are contributed by Ce and Pr 4f electron states. In addition, the dopings of Ce and Pr give rise to spin polarization and magnetic-order. For GaN:Ce, there appear two new peaks, one is in the low energy region of imaginary dielectric function and the other is in the low energy region of absorption coefficient. These new peaks are probably related to the defect level in the gap. For GaN:Pr, red shifts of the dielectric peak and absorption edge duo to bandgap narrowing are observed.关键词
GaN/稀土掺杂/电子结构/光学性质Key words
GaN/ rare earth-doped/ electronic structure/ optical propertise引用本文复制引用
李倩倩,郝秋艳,李英,刘国栋..稀土元素(Ce,Pr)掺杂GaN的电子结构和光学性质的理论研究[J].物理学报,2013,62(1):377-384,8.基金项目
河北省自然科学基金(批准号:A2010000013)、天津市自然科学基金(批准号:10JCYBJC03000)和国家自然科学基金(批准号:50901027)资助的课题. （批准号:A2010000013）
