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| Cr掺杂LiZnAs稀磁半导体的第一性原理研究 | |
| 引用本文： | 张云丽,朱自强,李晓川,刘奎立,巫洪章,周小东. Cr掺杂LiZnAs稀磁半导体的第一性原理研究[J]. 浙江大学学报(理学版), 2018, 45(4): 429-435. DOI: 10.3785/j.issn.1008-9497.2018.04.010 |
| 作者姓名： | 张云丽 朱自强 李晓川 刘奎立 巫洪章 周小东 |
| 作者单位： | 1. 周口师范学院 物理与电信工程学院, 河南 周口 466001; 2. 周口师范学院 稀土功能材料及应用实验室, 河南 周口 466001; 3. 周口师范学院 机械与电气工程学院, 河南 周口 466001 |
| 基金项目： | 国家自然科学基金资助项目（11405280）；河南省科技攻关计划项目（162102210129）；周口师范学院2016年度科研创新基金资助项目（zknuA201603）. |
| 摘 要： | 采用第一性原理研究了Li过量情况下Cr掺杂LiZnAs体系（Li1.1（Zn1-xCrx）As）（x=0.1） 的稳定构型、磁性来源以及电子结构.首先，通过比较不同构型下Cr掺杂LiZnAs稀磁半导体体系得到稳定构型的能量，发现一定的Li过量、Cr掺杂浓度下，当掺杂的Cr原子之间的初始距离一定时，过剩的Li空位之间的距离对其构型稳定性有较大影响；其次，分析了Cr掺杂LiZnAs的磁性来源，发现其磁性主要来源于Cr原子的3d轨道；最后，研究了Cr掺杂LiZnAs体系的电子结构，结果显示Cr掺杂LiZnAs体系的电子结构具有稀磁半导体特性. |
| 关 键 词： | Cr掺杂LiZnAs 第一性原理 磁性特征 电子结构 |
| 收稿时间： | 2017-07-03 |
The study of Cr doped LiZnAs diluted semiconductor based on the first-principles |
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| ZHANG Yunli,ZHU Ziqiang,LI Xiaochuan,LIU Kuili,WU Hongzhang,ZHOU Xiaodong. The study of Cr doped LiZnAs diluted semiconductor based on the first-principles[J]. Journal of Zhejiang University(Sciences Edition), 2018, 45(4): 429-435. DOI: 10.3785/j.issn.1008-9497.2018.04.010 | |
| Authors: | ZHANG Yunli ZHU Ziqiang LI Xiaochuan LIU Kuili WU Hongzhang ZHOU Xiaodong |
| Affiliation: | 1. School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, Henan Province, China; 2. The Key Laboratory of Rare Earth Functional Materials and Applications, Zhoukou Normal University, Zhoukou 466001, Henan Province, China; 3. School of Mechanical and Electrical Engineering, Zhoukou Normal University, Zhoukou 466001, Henan Province, China |
| Abstract: | In order to find the stable configuration, origin of magnetism and electronic structure of Cr doped LiZnAs with excess Li system (Li1.1(Zn1-xCrx)As) (x=0.1), the energies of various configurations, the magnetic moment and the total and partial wave electronic density of states on Li1.1(Zn1-xCrx)As (x=0.1) system have been studied based on the first-principles. The stable configuration is found by comparing the energies of various configurations on Li1.1(Zn1-xCrx)As (x=0.1) system. The calculated results also show that when the excess Li and doped Cr are certain, the initial distance between Cr atoms is also certain, the space distance between excess Li has obvious influence on the energies of configurations of (Li1.1(Zn1-xCrx)As) (x=0.1) system, hence on the stability of (Li1.1(Zn1-xCrx)As) (x=0.1) configuration. Secondly, it is found that the magnetic moment of (Li1.1(Zn1-xCrx)As) (x=0.1) system mainly comes from the 3d orbitals of Cr atom according to the calculated results of the total and atom magnetic moment of (Li1.1(Zn1-xCrx)As) (x=0.1) system. Finally, Cr doped LiZnAs is found to have characteristics of the diluted magnetic semiconductor by the study on the electronic structure of Cr doped LiZnAs system. |
| Keywords: | Cr doped LiZnAs system the first principles magnetic characteristics the electronic structure |
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