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Li_(1±y)(Be_(1-x)Mn_(x))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。
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 Li_(1±y)(Be_(1-x)Mn_(x))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.
作者
杜颖妍
陈婷
贾倩
李越
毋志民
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)
出处
《材料导报》
EI
CAS
CSCD
北大核心
2021年第10期10013-10016,共4页
Materials Reports
基金
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)。
