Ferromagnetism in phosphorus-doped ZnO: First-principles calculation |
| |
Authors: | Kai Li Hongxia Wang Qing Zhan YSh Mohammed Hanmin Jin |
| |
Institution: | State Key Laboratory of Superhard Materials and Department of Physics, Jilin University, Changchun, 130021, PR China |
| |
Abstract: | The electronic structure and magnetic properties of nonmagnetic phosphorus doped ZnO are investigated using first-principles calculation. Both generalized gradient approximation (GGA) and GGA + U calculations show that each substitutional P atom in ZnO induces a magnetic moment of about 1.0 μB, which come mainly from the partially filled p orbitals of the substitutional P and its 12 second neighboring O atoms. The magnetic coupling between the moments induced by P doping is ferromagnetic. The calculated electronic structures indicate that the ferromagnetic coupling can be explained in terms of the two band coupling model. |
| |
Keywords: | 75 50 Pp 75 30 Hx |
本文献已被 ScienceDirect 等数据库收录! |