许梁1，， 王玲玲1，*， 肖文志1，， 万青2，， 邹炳锁2，
（ 1、物理与微电子科学学院； 2、湖南大学微纳技术研究中心，物理微电子科学学院； ）
职称论文发表摘要： 用基于自旋激化密度泛函理论平面波赝势的从头算方法对p型Al(C,N) 晶体的电子结构和磁相互作用进行了计算。计算结果表明：一个C原子取代一个N原子诱导体系自旋极化出现1.0uB的磁矩。能带结构显示C掺杂的AlN晶体是半金属。C掺杂的AlN晶体的基态为铁磁性，这可以用空穴传导机制解释。对比C掺杂ZnO [H. Pan et al., Phys. Rev. Lett. 99, 127201 (2007)] 的分析结果，C掺杂AlN可以实现400K的高居里温度。同时用C和O共掺杂AlN:[2C+O]可以加强体系的铁磁性耦合和p型传导。这些计算结果展示了C或者(O, C)掺杂AlN可以实现新颖的p型稀磁半导体并运用到自旋电子学相关领域。
职称论文发表关键词： 铁磁性；自旋极化；居里温度；稀磁半导体
Liang Xu1,， Lingling Wang1,*， W. Z. Xiao1,， Qing Wan2,， B. S. Zou2,
（ 1、School of Physics and Microelectronics, Hunan University； 2、Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education,and School of Physics and Microelectronics,Hunan University； ）
Abstract： Ab initio calculations based on spin-polarized density functional theory are performed to investigate the electronic structure and magnetic interaction of p-type Al(C, N) crystal. A single substitutional C dopant and its neighbouring atoms are found spin polarized with a global magnetic moments of 1.0uB. Band structures show a half metallic behaviour of C-doped AlN. The carbon substitution of nitrogen favors ferromagnetic ground state which can be explained in terms of hole mediation. Based on the analysis on C-doped ZnO [H. Pan et al., Phys. Rev. Lett. 99, 127201 (2007)], Curie temperature around 400 K can be expected in AlN doped with C. In addition, it is found that a co-doping method with C acceptor and O donor in AlN:[2C+O] can enhance the ferromagnetic coupling and p-type conductivity. These results suggest that C-doped AlN and (O, C)-codoped may present a novel p-type dilute magnetic semiconductor and find applications in the field of spintronics.
Keywords： ferromagnetism;spin polarized;Curie temperature;DMSs
中国科技论文在线：许梁，王玲玲，肖文志等. 从头算方法研究C和O掺杂的p型AlN晶体的铁磁性[EB/OL].北京：中国科技论文在线
职称论文发表期刊： 暂无
