摘要
本文利用第一性原理研究了C-Nb共掺杂的SnO_2稳定性、能带结构与态密度,从自旋向上和自旋向下的能带结构以及态密度分析了掺杂体系磁性产生的机理.研究结果表明,C-Nb共掺杂SnO_2体系的稳定性强于C,Nb单掺杂SnO_2体系;C,Nb单掺杂、C-Nb共掺杂的SnO_2体系的总磁矩分别为0μB、0.922μB、1.0μB;Nb掺杂SnO_2体系产生磁性在于Nb的d轨道引入,C-Nb共掺杂SnO_2体系产生磁性在于Nb的s轨道和C的p轨道相互作用.
First-principles theory is adopted to analyze the characteristics of semiconductor SnO 2 induced by C,Nb single doping and C-Nb co-doping,respectively.The stable structures,band structures and densities of states are calculated.The reasons for the magnetic properties of the doped systems are analyzed by means of the band structures and density of states.The results show that the stability of C-Nb codoped SnO 2 system is the best in C,Nb single doped and C-Nb co-doped SnO 2 systems,meanwhile,the their magnetic moments are 0μB,0.922μB and 1.0μB,respectively.The reason for the magnetism of the Nb doped SnO 2 system is the role of the d orbitals of Nb,and in the C-Nb co-doped SnO 2 system,the magnetism originates from the interaction between the s orbitals of Nb and the p orbitals of C.
作者
张东
伏春平
夏继宏
ZHANG Dong;FU Chun-Ping;XIA Ji-Hong(Department of Physics,Chongqing University of Arts and Sciences,Yongchuan 402160,China)
出处
《原子与分子物理学报》
CAS
北大核心
2018年第2期297-301,共5页
Journal of Atomic and Molecular Physics
关键词
SNO2
第一性原理
能带结构
态密度
SnO 2
First principles
Band structures
Density of states
作者简介
张东(1977—),男,四川三台人,副教授,硕士,主要从事电子科学与技术教学与科研工作.E-mail:cqwlzdong@163.com。
