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引用本文格式: Du Ying-Yan,Du Cheng-Xu,Jia Qian,Chen Ting,Liu Jiao,Yu Yue,Zhang Heng-Yuan,Liu Ming,Wu Zhi-Min. Electronic structures and optical properties of Fe-doped LiZnP new diluted magnetic semiconductors [J]. J. At. Mol. Phys., 2020, 37: 445 (in Chinese) [杜颖妍,杜成旭,贾倩,陈婷,刘焦,于越,张恒源,刘明,毋志民. 新型稀磁半导体Fe掺杂LiZnP的光电性质 [J]. 原子与分子物理学报, 2020, 37: 445]
 
新型稀磁半导体Fe掺杂LiZnP的光电性质
Electronic structures and optical properties of Fe-doped LiZnP new diluted magnetic semiconductors
摘要点击 97  全文点击 22  投稿时间:2019-07-13  修订日期:2019-08-16
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DOI编号   
中文关键词   Fe掺杂LiZnP  电子结构  光学性质  第一性原理
英文关键词   Fe-doped LiZnP  electronic structures  optical properties  first –principles
基金项目   
作者单位E-mail
杜颖妍 重庆师范大学物理与电子工程学院 2933161627@qq.com 
杜成旭 重庆师范大学物理与电子工程学院 842692123@qq.com 
贾倩 重庆师范大学物理与电子工程学院 1752776245@qq.com 
陈婷 重庆师范大学物理与电子工程学院 1124502567@qq.com 
刘焦 重庆师范大学物理与电子工程学院 964972727@qq.com 
于越 重庆师范大学物理与电子工程学院 407894208@qq.com 
张恒源 重庆师范大学物理与电子工程学院 852245298@qq.com 
刘明 重庆师范大学物理与电子工程学院 2447073270@qq.com 
毋志民 重庆师范大学物理与电子工程学院 zmwucqu@126.com 
中文摘要
    采用基于密度泛函理论的第一性原理计算法研究了新型稀磁半导体Li1±y(Zn1-xFex)P (x=0, 0.0625; y=0, 0.0625)的电子结构、磁性及光学性质. 结果表明,Fe的掺入使体系产生自旋极化杂质带,Fe的3d态与Li2s态,Zn4s态以及P3p态的态密度峰在费米能级处出现重叠,产生sp-d轨道杂化,此时体系净磁矩最大,材料表现出金属性,导电性增强. 当Li空位时,导电性减弱,但杂质带宽度最大,居里温度最高. 而Li填隙时,体系形成能最低,材料变为半金属性,表现为100%自旋注入,表明掺杂体系的磁性和电性可以分别通过Fe的掺入和Li的含量进行调控. 对比光学性质发现,Li空位时,在介电函数虚部和复折射率函数的低能区出现新峰,扩大了对低频电磁波的吸收范围. 能量损失函数表明掺杂体系具有明显的蓝移效应,且Li填隙时有更强的等离子共振频率.
英文摘要
    Using the first-principle density functional theory based on the full potential linearized augmented plane wave method, the geometric structures of new diluted magnetic semiconductor Li1±y(Zn1?xFex)P (x=0, 0.0625; y=0, 0.0625) were optimized. The electronic structures, half-metallic properties, formation energies and optical properties were calculated and discussed in details. The results show that the doping of Fe causes the system to produce a spin-polarized impurity band. The density of Fe 3d, Li 2s, Zn 4s and P 3p states overlaps at the Fermi level, leading to sp-d orbital hybridization. The system has the biggest magnetic moment and exhibits metallicity, its conductivity is enhanced. When Li is insufficient, the conductivity is weakened, but the impurity band width and the Curie temperature increases. While the excess of Li makes the formation energy reduce. The material becomes half-metallic and exhibits 100% spin injection. The magnetic and electrical properties of the doped system can be regulated by the incorporation of Fe and off-stoichiometry of Li respectively. Comparing optical properties indicate that the imaginary part of the dielectric function and complex refractive index function of Li insufficient system both have new peaks in the low energy region, which enhances the absorption of low frequency electromagnetic waves. The energy loss functions of the doped systems show obvious blue-shift, and the oscillating range of plasma becomes wider in Li excess compounds.

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