铜掺杂氧化锌磁性和电子结构GGA和GGA+mBJ研究

摘要

采用基于密度泛函理论的全势线性缀加平面波方法,分别采用GGA和GGA+mBJ为交换关联势,对铜掺杂在稳定的六角纤锌矿结构氧化锌的电子结构和磁性进行了计算.由GGA计算得到的电子结构表明铜掺杂氧化锌是半金属材料,而GGA+mBJ计算得到的电子结构表明铜掺杂氧化锌不具有半金属材料特征,而是典型的磁性半导体材料,与Buchholz等的实验结果一致,相对于GGA近似计算,GGA+ mBJ计算的结果更能反映材料的性质.%Using the full potential linearized augment plane wave method with the generalized gradient approximation ( GGA) and generalized gradient approximation plus modified Becke and Johnson potential ( GGA + mBJ) , the ferromagnetism and electronic structures for the Cu-doped wurtize ZnO are investigated, respectively. The GGA calculations show Cu-doped ZnO is promising half metallicity, while GGA + mBJ calculations indicate Cu-doped ZnO is ferromagnetic semiconductor, not half metallicity. The GGA + mBJ calculations are consistent with the Buchholzs experimental results. Our investigations show that the results obtained by using the GGA + mBJ can more exactly illustrate the materials' properties than that of the GGA calculations.