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材料导报  2021, Vol. 35 Issue (10): 10013-10016    https://doi.org/10.11896/cldb.20010088
  无机非金属及其复合材料 |
新型稀磁半导体Mn掺LiBeP的磁电性质调控
杜颖妍, 陈婷, 贾倩, 李越, 毋志民
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
Magnetic and Electrical Properties Tuning of New Diluted Magnetic Semiconductor Mn-doped LiBeP
DU Yingyan, CHEN Ting, JIA Qian, LI Yue, WU Zhimin
Chongqing Key Laboratory of Photoelectric Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China
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摘要 采用基于密度泛函理论的第一性原理计算方法,探究了Li1±y(Be1-xMnx)P体系的磁电性质和重叠电荷布局。结果表明,Mn的掺入使体系产生自旋极化杂质带,体系性质受Li计量数的影响,形成了较强的共价键Mn-P键,影响着整个体系的电荷分布。当Li不足时,杂质带宽度减小,净磁矩减小,此时轨道发生了sp-d杂化,体系变为半金属性。而Li填隙时,体系半金属性消失,带隙值减小,导电能力增强,但由于杨-泰勒效应的产生,使得体系净磁矩与Li空位时相当。
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杜颖妍
陈婷
贾倩
李越
毋志民
关键词:  Mn掺LiBeP  态密度  能带结构  第一性原理    
Abstract: Using the first-principle density functional theory based on the full potential linearized augmented plane wave method, themagnetoeletric properites and overlapping charge distribution of new diluted magnetic semiconductor Li1±y(Be1-x Mnx)P were calculated and discussed in details. The results show that the doping of Mn causes the system to produce a spin-polarized impurity band. The properties of the doped system can be regulated by the stoichiometry of Li. The density of Fe 3d and P 3p states overlaps at the Fermi level, leads to p-d orbital hybridization. A strong covalent Mn-P bond was formed in the system, which affected the charge distribution of the whole system. When Li is insufficient, the material becomes half-metallic and exhibits 100% spin injection. While in the excess of Li system, the half-metallicity disappears, the band gap dec-teases, and the conductivity is enhanced. But Jahn-Teller effect leads to the net magnetic moment of the system is equal to that of Li vacancy.
Key words:  Mn-doped LiBeP    density of states    band structure    first-principles
               出版日期:  2021-05-25      发布日期:  2021-06-04
ZTFLH:  O472  
  O469  
基金资助: 重庆市自然科学基金面上项目(cstc2019jcyj-msxmX0251);重庆市研究生教改重点项目(yjg182021)
通讯作者:  zmwu@cqnu.edu.cn   
作者简介:  杜颖妍,重庆师范大学物理与电子工程学院硕士研究生,主要从事新型磁电功能材料的研究。
毋志民,重庆师范大学教授,硕士研究生导师,光电功能材料重庆市重点实验室副主任,重庆市物理学会理事,功能材料学会常务理事。主要从事新型磁电功能材料等方面的研究,主持二十余项科研项目,发表五十余篇研究论文,研究成果获重庆市自然科学二等奖2项。
引用本文:    
杜颖妍, 陈婷, 贾倩, 李越, 毋志民. 新型稀磁半导体Mn掺LiBeP的磁电性质调控[J]. 材料导报, 2021, 35(10): 10013-10016.
DU Yingyan, CHEN Ting, JIA Qian, LI Yue, WU Zhimin. Magnetic and Electrical Properties Tuning of New Diluted Magnetic Semiconductor Mn-doped LiBeP. Materials Reports, 2021, 35(10): 10013-10016.
链接本文:  
http://www.mater-rep.com/CN/10.11896/cldb.20010088  或          http://www.mater-rep.com/CN/Y2021/V35/I10/10013
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