关键词: 第一性原理;电子结构;磁性;Cu-N共掺杂ZnO

Abstract: The electronic structure and magnetic properties of Cu-N co-doped ZnO were extensively investigated using the full potential linearized augmented plane wave (FPLAPW) method. Total energy calculations show that copper and nitrogen Cu-N co-doped ZnO has a stable ferromagnetic ground state, which could be explained by the double-exchange theory. Furthermore, the electronic structure indicates that co-doped system is a semi-metal within the generalized gradient approximation (GGA). The calculated magnetic moment of Zn1-xCuxO1-yNy system (x=0.0625, y=0.0625) is 2.00 μB per unit cell, which mainly arises from the copper and nitrogen atoms with a little contribution from the nearest-neighboring oxygen atoms due to the hybridization interaction between the Cu-3d states and the nearest-neighboring O-2p and N-2p states.

Key words: The electronic structure and magnetic properties of Cu-N co-doped ZnO were extensively investigated using the full potential linearized augmented plane wave (FPLAPW) method. Total energy calculations show that copper and nitrogen Cu-N co-doped ZnO has a stable ferromagnetic ground state, which could be explained by the double-exchange theory. Furthermore, the electronic structure indicates that co-doped system is a semi-metal within the generalized gradient approximation (GGA). The calculated magnetic moment of Zn1-xCuxO1-yNy system (x=0.0625, y=0.0625) is 2.00 μB per unit cell, which mainly arises from the copper and nitrogen atoms with a little contribution from the nearest-neighboring oxygen atoms due to the hybridization interaction between the Cu-3d states and the nearest-neighboring O-2p and N-2p states.