物理学报2017，Vol.66Issue(6)：256-264,9.DOI:10.7498/aps.66.067202
Al掺杂和空位对ZnO磁性影响的第一性原理研究
First-principles study of Al-doped and vacancy on the magnetism of ZnO
摘要
Abstract
There is a controversy over the magnetic source and mechanism of the coexistence of Al-doping and Zn vacancy or Al doping and O vacancy in ZnO systems. In order to solve the problem, the combined influence mechanism of Al doping and Zn vacancy or Al doping and O vacancy on magnetism of ZnO is studied by using the first-principle calculation in this work. The coexistence of Al doping and Zn vacancy can achieve Curie temperature higher than room temperature. Moreover, the magnetism of the doping system of Al doping and Zn vacancy is mainly contributed by electron exchange interaction through O 2p and Zn 4s states near the Zn vacancy through taking carrier as medium. However, the system of Al doping and O vacancy is non-magnetic. Meantime, in the coexistence of Al doping and Zn vacancy or O vacancy, a close relative distance between doping and vacancy will reduce the formation energy of the doping system, increase the easiness of accomplishment of doping and vacancy, and enhance the stability of the doping system.关键词
Al掺杂和空位/ZnO/磁性/第一性原理Key words
Al doping and vacancies/ZnO/magnetism/first-principles引用本文复制引用
侯清玉,李勇,赵春旺..Al掺杂和空位对ZnO磁性影响的第一性原理研究[J].物理学报,2017,66(6):256-264,9.基金项目
国家自然科学基金(批准号:61366008, 61664007, 11672175)资助的课题. Project supported by the National Natural Science Foundation of China (Grant Nos. 61366008, 61664007, 11672175). （批准号:61366008, 61664007, 11672175）
