新型稀磁半导体Mn掺LiCaP的磁电性质  

Magneto-electronic properties of new diluted magnetic semiconductor Mn-doped LiCaP

作　　者：庞星星 赵世暖 叶丹 饶文 徐建 杜成旭 陈婷 毋志民 PANG Xing-Xing;ZHAO Shi-Nuan;YE Dan;RAO Wen;XU Jian;DU Cheng-Xu;CHEN Ting;WU Zhi-Min(Chongqing Key Laboratory of Photoelectric Functional Materials, College of Physics and Electronic Engineering,Chongqing Normal University,Chongqing 401331,China)

机构地区：[1]重庆师范大学物理与电子工程学院光电功能材料重庆市重点实验室,重庆401331

出　　处：《原子与分子物理学报》2018年第5期845-852,共8页Journal of Atomic and Molecular Physics

基　　金：重庆市基础与前沿研究计划项目(cstc2014jcyjA50005);重庆师范大学教学名师培育计划项目(02030307-0003);重庆科技学院院士专家重点实验室合作项目(CQKL-1505);重庆高校创新团队计划项目(CXTDX201601016);大学生创新创业训练计划项目(201610637012;201610637103);重庆市研究生科研创新项目(CYS17179)

摘　　要：采用基于密度泛函理论的第一性原理平面波超软赝势方法,对纯LiCaP、Mn掺杂LiCaP、Li过量和不足时Mn掺杂LiCaP体系进行几何结构优化,计算并分析了体系的电子结构、能带结构、态密度等.结果表明:Li1±y(Ca1-xMnx) P(x=0. 125,y=0. 125)体系均表现为100%自旋注入,材料均具有半金属亚铁磁性,半金属性稳定,磁矩较大且主要来源于Mn掺入形成的深能级杂质带. Li过量时材料的导电性得到改善,Li不足时体系的居里温度(Tc)提高,说明LiCaP半导体的磁性和电性可以分别通过Mn的掺入和Li的含量进行调控.The electronic structures,band structures and densities of states,as well as half-metallic of pure LiCaP,Mn-doped LiCaP and Mn-doped LiCaP with excess and deficiency of Li are geometrically optimized and calculated by using the first principle density functional theory based on the full potential linearized augumented plane wave method.Results show that in the systems of Li 1±y(Ca 1-x Mn x)P(x=0.125,y=0.125),100%spin injectors is revealed.The materials exhibit half metallic with steady and larger magnetic moment,which can be attributed to the deep level impurity band formed by Mn doping.Excess of Li could improve the conductivity of the material,and deficiency of Li could enhance the Curie temperature(T c),which indicates that the magnetic and electrical properties of diluted magnetic semiconductor may be regulated by Mn doping and Li stoichiometry respectively.

关 键 词：Mn掺杂LiCaP 磁电性质 第一性原理 

分 类 号：O469[理学—凝聚态物理]