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C-Nb共掺杂 SnO2电子结构的第一性原理研究
Study on Electronic Structure of C-Nb co-doped SnO2 by First-principles
摘要点击 204  全文点击 61  投稿时间:2017-09-09  修订日期:2017-11-16
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DOI编号  
中文关键词   SnO2, 第一性原理,能带结构, 态密度
英文关键词   SnO2, first principles, band structures, density of states
基金项目   
作者单位E-mail
张东 重庆文理学院 cqwlzdong@163.com 
伏春平 重庆文理学院物理系  
夏继宏 重庆文理学院物理系  
中文摘要
    本文利用第一性原理研究了C-Nb共掺杂的SnO2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SnO2体系的稳定性为C-Nb共掺杂SnO2强于C, Nb单掺杂SnO2体系;C, Nb单掺杂、C-Nb共掺杂的SnO2体系的总磁矩分别为0μB、0.922μB、1.0μB; Nb掺杂SnO2体系产生磁性在于Nb的d 轨道引入,C-Nb共掺杂SnO2体系产生磁性在于Nb的s 轨道和C的p轨道相互作用.
英文摘要
    First-principles theory is adopted to analyze the characteristics of semiconductor SnO2 induced by 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 system are analyzed by means of band structures and density of states. The results show that the stability of C-Nb codoped SnO2 system is the best in C, Nb single doped and C-Nb co-doped SnO2 systems, meanwhile, the total magnetic moments is 0μB、0.922μB、1.0μB, respectively. The reason for the magnetism of the Nb doped SnO2 system is the role of the d orbitals of Nb.In the C-Nb co-doped SnO2 system, the magnetism originates from the interaction between the s orbitals of Nb and the p orbitals of C.

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