Half-metallic ferromagnetism in C-doped zinc-blende ZnO：A first-principles study

Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study Dan Xu(但旭)响,Yao K

Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first- 12 principles study ab Dan XuYao Kai-Lun(Gao Guo-Ying(and Ma Guo-Qiang()a) (但旭)响,姚凯伦)引吧 高国营)，马国强)) School of Physics and Wuhan Notional High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan China 430074, b) School of Optical and Electronic Information, Huazhong University of Science and Technology, WuhanChino 430074, (Received 15 November 2012; revised manuscript received 28 December 2012) We perform afirst-principles study of electronic structure and magnetism of C-doped zinc-blende ZnO using the fullpotential linearized augmented plane wave method. Results show that C-doped zinc-blende ZnO exhibits half-metallic ferromagnetism with astable ferromagnetic ground state. The calculated magnetic moment of the 32-atom supercell containing one Cdopant is 2.00 and the Cdopant contributes most. The calculated low formation energy suggests that 四, C-doped zinc-blende ZnO is energetically stable. The hole-mediated double exchange mechanism can be used to explain the ferromagnetism in C-doped zinc-blende ZnO. 1 Project supported by the National Natural Science Foundation of China (Grants Nos. 11004066 and 11074081) and the Research Foundation for the Doctoral Program of Higher Education of China (Grant Nos. 20100142120080 and 20090142110063). 2Corresponding author. E-mail: klyao@mail.hust.edu.cn ©2013 Chinese Physical Society and IOP Publishing Ltd http://iopscience.iop.org/cpb http://cpb.iphy.ac.cn