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.
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.
基金
Project supported by Beijing University of Posts and Telecommunications Excellent Ph. D. Student Foundation,China (Grant No. CX201114)
the National Natural Science Foundation of China (Grant No. 61102024)
the Fundamental Research Funds or the Central Universities of China (Grant No. 2012RC0401)
