中文摘要：

采用自旋密度泛函理论（DFT）下的广义梯度近似（GGA）平面波超软赝势法构建了含氧空位以及不含氧空位的Mn双掺ZnO超胞模型,分析了电子自旋极化处理下两个磁性Mn离子之间的距离变化（分为沿c轴和沿垂直c轴方向变化）对ZnO的结构稳定性、磁性以及吸收光谱的影响。随着磁性离子距离逐渐增大,无氧空位掺杂体系ZnO超胞的形成能沿着c轴和垂直c轴都逐渐减小,而含氧空位掺杂体系ZnO超胞的形成能沿垂直c轴方向逐渐减小,沿c轴方向逐渐增大;含氧空位和不含氧空位ZnO体系的反铁磁性随着Mn-Mn间距增大而减弱,沿着c轴方向减弱更加明显,而且氧空位促进体系的反铁磁性减弱;不含氧空位组态沿c轴方向吸收光谱发生了红移现象,而沿垂直c轴方向吸收光谱发生了蓝移现象;但是含氧空位组态沿c轴和沿垂直c轴方向吸收光谱都发生了红移。

英文摘要：

Undoped ZnO and Mn double doped ZnO supercell models with and without oxygen vacancy had been built by using the generalized gradient approximation （GGA） plane wave pseudopotential method based on the spin density functional theory （DFT）. The effects of distance change （along c axis and perpendicular to c axis respectively） of double magnetic ions Mn on the structural stability, magnetic properties and optical properties of ZnO were analyzed. With the gradual increase of distance of magnetic ions, the formation energy of ZnO without oxygen vacancy gradually decreased both along c axis and perpendicular to c axis, while the formation energy of ZnO with oxygen vacancy decreased perpendicular to c axis but increased along c axis. The antiferro- magnetism of configuration with or without oxygen vacancy decreased along both c axis and perpendicular to c axis, but more significantly along c axis, and the antiferromagnetism decrease of configuration with oxygen vacancy was more obvious than that of configuration without oxygen vacancy. Absorption spectrum of configuration without oxygen vacancy red shifted along c axis and blue shifted perpendicular to c axis, but red-shift was observed in the absorption spectrum of configuration with oxygen vacancy both along c axis and perpendicular to c axis.