摘要
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2μB。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。
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-y Ny 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.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2010年第4期1067-1071,共5页
Journal of Synthetic Crystals
