原子与分子物理学报2017，Vol.34Issue(5)：954-962,9.DOI:10.3969/j.issn.1000-0364.2017.05.025
新型稀磁半导体Mn掺杂LiZnP的电子结构和光学性质
Electronic structures and optical properties of Mn-doped LiZnP new diluted magnetic semiconductors
摘要
Abstract
Using first-principles calculation method based on density functional theory, the geometric structures of pure LiZnP, Mn-doped LiZnP, and Mn-doped LiZnP with excess and insufficient of Li are optimized. Their electronic structures, half-metallic properties, formation energies and optical properties are calculated. It indi-cates that Mn doping produces spin polarized impurity bands, and the spin polarized rate is 100%. The system exhibits half-metallic ferromagnetic properties, affected by the content of Li. In Li insufficient compound, the width of impurity band, half metallic, net magnetic moments, and Curie temperature increase, meanwhile the formation energy decreases. All these show that the LiZnP new semiconductor is a realistic candidate with decou-pled doping, in which charge and spin can inject separately. By comparing the optical properties, it finds that the dielectric function does not change significantly after Mn doped, but new dielectric peaks appear in the low energy region with Li stoichiometric changing, and energy loss decreases obviously for Li excess system.关键词
Mn掺LiZnP/电子结构/光学性质/第一性原理计算Key words
Mn-doped LiZnP/Electronic structures/Optical properties/First-principles分类
数理科学引用本文复制引用
王婷,谭欢,边庆,徐建,李培源,孙建春,陈登明,毋志民..新型稀磁半导体Mn掺杂LiZnP的电子结构和光学性质[J].原子与分子物理学报,2017,34(5):954-962,9.基金项目
重庆市基础与前沿研究计划项目(cstc2014jcyjA50005) （cstc2014jcyjA50005）
重庆师范大学教育名师培育计划项目(02030307-00031) （02030307-00031）
重庆科技学院院士专家重点实验室合作项目(CQKL-1505) （CQKL-1505）
国家创新创业训练计划项目(201510637017) （201510637017）
