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| 新型稀磁半导体Mn掺LiCaP的磁电性质 | |
| 引用本文： | 庞星星,赵世暖,叶丹,饶文,徐建,杜成旭,陈婷,毋志民. 新型稀磁半导体Mn掺LiCaP的磁电性质[J]. 原子与分子物理学报, 2018, 35(5): 845-852 |
| 作者姓名： | 庞星星 赵世暖 叶丹 饶文 徐建 杜成旭 陈婷 毋志民 |
| 作者单位： | 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 |
| 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. |
| 关 键 词： | Mn掺杂LiCaP；磁电性质；第一性原理 |
| 收稿时间： | 2017-06-29 |
| 修稿时间： | 2017-08-19 |
Magneto-electric Properties of New Diluted Magnetic Semiconductor Mn-doped LiCaP |
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| Pang Xing-Xing,Zhao Shi-Nuan,Ye Dan,Rao Wen,Xu Jian,Du Cheng-Xu,Chen Ting and Wu Zhi-Min. Magneto-electric Properties of New Diluted Magnetic Semiconductor Mn-doped LiCaP[J]. Journal of Atomic and Molecular Physics, 2018, 35(5): 845-852 | |
| Authors: | Pang Xing-Xing Zhao Shi-Nuan Ye Dan Rao Wen Xu Jian Du Cheng-Xu Chen Ting Wu Zhi-Min |
| Affiliation: | College of Physics and Electronic Engineering, Chongqing Normal University,College of Physics and Electronic Engineering, Chongqing Normal University,College of Physics and Electronic Engineering, Chongqing Normal University,College of Physics and Electronic Engineering, Chongqing Normal University,College of Physics and Electronic Engineering, Chongqing Normal University,College of Physics and Electronic Engineering, Chongqing Normal University,College of Physics and Electronic Engineering, Chongqing Normal University and College of Physics and Electronic Engineering, Chongqing Normal University |
| Abstract: | The electronic structures, band structures and density of states, as well as half-metallic of pure LiCaP, Mn-doped LiCaP and Mn-doped LiCaP with excess and deficient 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 Li1±y(Ca1-xMnx)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 deficient of Li could enhance the Curie temperature (Tc), which indicates that the magnetic and electrical properties of diluted magnetic semiconductor may be regulated by Mn doping and Li stoichiometry respectively. |
| Keywords: | Mn-doped LiCaP Magneto-electric property First-Principles |
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