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Mg掺杂CuAlO2电子结构的第一性原理研究
引用本文:何阿玲,王新强,刘高斌,冯庆,杨媛媛.Mg掺杂CuAlO2电子结构的第一性原理研究[J].原子与分子物理学报,2010,27(1):135-140.
作者姓名:何阿玲  王新强  刘高斌  冯庆  杨媛媛
作者单位:1. 重庆大学物理系,重庆,400044
2. 重庆大学物理系,重庆,400044;重庆师范大学物理系,重庆,400046
基金项目:重庆市自然科学基金资助项目(No.CSCT2006BB415),重庆市自然科学基金资助项目(No.CSTC2007BB4137)
摘    要:利用基于密度泛函理论的第一性原理方法,研究了CuAlO2晶体电子结构以及替位Mg杂质的特性。结果表明,Mg替代Al原子时形成受主杂质能级,而替代Cu原子时形成施主杂质能级;同时也计算了它们的形成能,发现前者是吸热反应,而后者是放热反应。另外,比较Mg替代Al与Mg替代Cu掺杂前后计算结果,发现前者费米能级变化不是很明显;而后者掺杂后费米能级明显向导带底移动。研究表明掺杂可改变CuAlO2的导电类型和电导强弱,此结果对实验具有很好的参考价值。

关 键 词:CuAlO2  电子结构  形成能  掺杂浓度
收稿时间:4/17/2009 8:22:11 PM
修稿时间:5/6/2009 9:33:06 AM

First-principles study of Mg-doped CuAlO2
HE A-Ling,WANG Xin-Qiang,LIU Gao-Bin,FENG Qing,YANG Yuan-Yuan.First-principles study of Mg-doped CuAlO2[J].Journal of Atomic and Molecular Physics,2010,27(1):135-140.
Authors:HE A-Ling  WANG Xin-Qiang  LIU Gao-Bin  FENG Qing  YANG Yuan-Yuan
Institution:Department of Physics, Chongqing University,Department of Physics, Chongqing University,Department of Physics, Chongqing University,Department of Physics, Chongqing Normal University,Department of Physics, Chongqing University
Abstract:The electronic structures of pure and Mg-doped CuAlO2 were studied by first-principles method based on the density functional theory. The calculations show that donor energy level are formed when substitute Mg for Cu while acceptor energy level are formed when Al is replaced by Mg. The formation energy of Mg-doped CuAlO2 was also calculated. The results show that substitution of Al for Mg in CuAlO2 is endothermic reaction while replacing Cu with Mg is exothermic reaction. In addition, by comparing the results of pure and doping CuAlO2, it is found that the change of Fermi energy is not great for replacing Al with Mg. However, the Fermi energy move upward obviously after Mg replacing Cu. Calculation shows that the conductive type and strength in CuAlO2 can be changed through doping. These results are very meaningful for experiment.
Keywords:CuAlO2  electronic structure  formation energy  doping concentration
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