物理学报Issue(13)：1-9,9.DOI:10.7498/aps.62.137101
新型稀磁半导体 Mn 掺杂 LiZnAs 的第一性原理研究*
First-priciples study on Mn-doped LiZnAs, a new diluted magnetic semiconductor∗
摘要
Abstract
The electronic structures, half-metallic and optical properties, as well as formation energy of pure LiZnAs, Mn-doped LiZnAs and Mn-doped LiZnAs with excess and deficient of Li are geometrically optimized and calculated by using the first principle den-sity functional theory based on the full potential linearized augumented plane wave method. Results show that in the systems of Li(Zn0.875Mn0.125)As, Li1.1(Zn0.875Mn0.125) As and Li0.9(Zn0.875Mn0.125)As a 100% spin injectors is revealed, and the materials exhibit half metallic. The half metallic materials with excess and deficient of Li are more stable than Mn-doped LiZnAs. Excess of Li could improve the Curie temperature and conductivity of the material, and cause the formation energy of the system decrease. So the separa-tion of spin and charge injection mechanisms may be achieved in LiZnAs semiconductor, and the magnetic and electrical properties of diluted magnetic semiconductor may be regulated respectively by Mn doping and Li stoichiometry. In addition, the dielectric function and the complex refractive index function in the low-energy region are found to be influenced by the stoichiometry of Li.关键词
Mn 掺杂 LiZnAs/电子结构/光学性质/第一性原理Key words
Mn-doped LiZnAs/electronic structures/optical properties/first-principle引用本文复制引用
..新型稀磁半导体 Mn 掺杂 LiZnAs 的第一性原理研究*[J].物理学报,2013,(13):1-9,9.基金项目
国家自然科学基金(批准号:612011119)、教育部科学技术重点项目(批准号:211152)、重庆市教委科技项目(批准号：KJ110634)和重庆市高校创新团队项目(批准号:201013)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant No.61201119), the Key Project of Chinese Ministry Education, China (Grant No.211152), the Basic Research Foundation of Chongqing Education Committee of China (Grant No. KJ110634), and the Foundation for the Creative Research Groups of Chongqing Higher Education of China (Grant No.201013) （批准号:612011119）
