原子与分子物理学报2017，Vol.34Issue(4)：756-762,7.DOI:10.3969/j.issn.1000-0364.2017.04.027
稀土(Ce,Gd)掺杂CdS的第一性原理研究
First principle study on CdS with doping rare earth(Ce,Gd)
摘要
Abstract
By using the local density approximation with Hubbard-U corrections method of the first principle pseudo-potential plane-wave method, the photoelectric properties of CdS doped with rare earth(Ce,Gd) are calculated and analyzed.The calculation results show that: after doping Ce or Gd, the lattice constants increase.The number of energy bands near the Fermi surface increases and becomes dense obviously, and the band gap widens.The strong locality of the f electron states for Ce and Gd makes the system produce magnetic ordering.After doping rare earth, the static dielectric constant increases and reflectivity decreases significantly.These results indicate that rare earth can effectively modulate the photoelectric properties of CdS.关键词
CdS/稀土/掺杂/第一性原理Key words
CdS/Rare earth/Doping/First principles分类
数理科学引用本文复制引用
张春红,张忠政,闫万珺,邓永荣,周士芸..稀土(Ce,Gd)掺杂CdS的第一性原理研究[J].原子与分子物理学报,2017,34(4):756-762,7.基金项目
贵州省教育厅优秀科技创新人才奖励计划项目[黔教合KY字(2014)254号] （2014）
贵州省科学技术厅、安顺市人民政府、安顺学院联合科技基金资金资助项目[黔科合J字LKA(2012)15号] （2012）
贵州省高等学校航空电子电气与信息网络工程中心资助课题 （）
安顺学院2015年度科研平台项目(2015PT02) （2015PT02）
