摘要
使用基于密度泛函理论的第一性原理方法,计算研究了Fe掺杂CdTe的晶格结构与电磁性质变化。研究发现,掺杂体系的晶格常数与电子结构等随掺杂Fe原子的位置不同而异。通过能带结构与电子态密度的分析表明,不同占据位的Fe原子表现出迥异的电子能级分布、轨道杂化等,从而引起体系电子性质与原子磁矩的显著变化。其中,替代位与间隙位Fe杂质的原子磁矩分别为3.76和3.14玻尔磁子。这一研究对深入理解掺杂CdTe类稀磁半导体的物理性质有重要意义。
The structural,electronic and magnetic properties of Fe impurity doping in CdTe are studied using first principles based on the density functional theory(DFT)in a supercell approach.In order to make an accurate description of transition atom Fe,ageneralized gradient approximation(GGA)+U method is used.The results show that there are significant changes in the bond lengths,magnetization and electronic properties.Based on electronic band structure and electron density of states,varies in electronic structures induced by orbital hybridization with respect to different doping site types(substitutional or interstitial)are analysed.It is found that the local magnetic moments of substitutional and interstitial Fe impurities are 3.76 and 3.14 Bohr magnetons,respectively.These conclusions provide some useful reference to understand the physical mechanism of CdTe based diluted magnetic semiconductors.
出处
《功能材料》
EI
CAS
CSCD
北大核心
2016年第2期2036-2040,共5页
Journal of Functional Materials
基金
中国工程物理研究院高能激光科学与技术重点实验室基金资助项目(HEL2014-11)
关键词
碲化镉
铁掺杂
电子结构
第一性原理
CdTe
Fe impurities
electronic structure
first-principles study