中国物理B ›› 2012, Vol. 21 ›› Issue (9): 97103-097103.doi: 10.1088/1674-1056/21/9/097103
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
赵龙, 芦鹏飞, 俞重远, 马世甲, 丁路, 刘建涛
Zhao Long (赵龙), Lu Peng-Fei (芦鹏飞), Yu Zhong-Yuan (俞重远), Ma Shi-Jia (马世甲), Ding Lu (丁路), Liu Jian-Tao (刘建涛)
摘要: The electronic and magnetic properties of (Mn,C)-codoped ZnO are studied in the Perdew-Burke-Ernzerhof form of generalized gradient approximation of the density functional theory. By investigating five geometrical configurations, we find that Mn doped ZnO exhibits anti-ferromagnetic or spin-glass behaviour, and there are no carriers to mediate the long range ferromagnetic (FM) interaction without acceptor co-doping. We observe that the FM interaction for (Mn,C)-codoped ZnO is due to the hybridization between C 2p and Mn 3d states, which is strong enough to lead to hole-mediated ferromagnetism at room temperature. Meanwhile, We demonstrate that ZnO co-doped with Mn and C has a stable FM ground state and show that the (Mn,C)-codoped ZnO is FM semiconductor with super-high Curie temperature (TC=5475 K). These results are conducive to the design of dilute magnetic semiconductors with codopants for spintronics applications.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)