Co掺杂GaSb电子结构和磁特性的第一性原理研究
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摘要：
运用基于密度泛函理论(Density Functional Theory,DFT)框架下的第一性原理计算方法,研究了Co掺杂GaSb半导体的电子结构和磁特性,交换关联泛函采用局域密度近似(Local Density Approximation,LDA),通过 U 的引入对Ga-d 电子和Sb-p 电子的库仑作用势能进行修正,计算得到GaSb的禁带宽度和晶格常数与实验值相符.计算结果表明,Co替代Ga(Co@Ga)缺陷可以产生2μB的局域磁矩,而Co替代Sb(Co@Sb)缺陷对体系的局域磁矩没有贡献.Co@Ga产生局域磁矩之间的耦合为铁磁耦合,其居里温度的理论计算值高达410K.对Co掺杂GaSb半导体的铁磁耦合机制进行了解释,为实验上制备GaSb基铁磁性半导体提供了理论依据.
The electronic structures and magnetic properties of Co doped GaSb are investigated systematically by the first-principles calculations based on the Density Functional Theory(DFT). For the exchange-correlation function, the Local Density Approximation(LDA)+ U method are performed on Ga- d and Sb- p . The calculated band-gap and crystal constants are in good agreement with experimental values. The results show that the defect Co@Ga can induce 2μB local magnetic moment in the system,while the Co@Sb cannot induce local magnetic moment. The magnetic interaction between Co@Ga is ferromagnetic,and we estimated the Curie temperature of about 410 K for the S(12) configuration. The ferromagnetic coupling mechanism is discussed in this paper. The research results shed light on the potential of the system as a good candidate for ferromagnetic semiconductor with higher Curie temperature.
作者：
林雪玲 潘凤春 张贺翔
Lin Xueling;Pan Fengchun;Zhang Hexiang(School of Physics and Electronic-Electrical Engineering,Ningxia University,Yinchuan 750021,China)
机构地区：
宁夏大学物理与电子电气工程学院
出处：
《betway官方app 学报：自然科学版》 CAS 北大核心 2019年第4期50-55,共6页
基金：
宁夏大学自然科学基金(ZR18008)
关键词：
GASB CO掺杂 电子结构 磁特性 第一性原理计算
GaSb Co doped electronic structures magnetic properties the first-principles calculations
分类号：
O433 [机械工程—光学工程]
