Cu-N共掺杂ZnO体系的稳定性,电子结构和磁性的第一性原理研究

采用第一性原理框架下的全势缀加平面波方法研究了Cu-N共掺杂的ZnO体系的电子结构和磁学性能.基于总能的计算表明,Cu-N共掺杂体系在基态下具有稳定的铁磁性,这个铁磁性的起源可以利用双交换理论进行解释.同时,电子结构的计算表明,掺杂体系在基态下呈现的是半金属特性.在Zn1-xCuxO1-yNy (x=0.0625, y=0.0625)中体系的总的磁矩为2 μB.这些磁矩主要来源于Cu-3d电子和O-2p电子以及N-2p电子的相互作用.

Study on Stability, Electronic Structure and Magnetic Properties of Cu-N Co-doped ZnO Using First-principle Calculations

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.