Mn双掺间距对ZnO磁光性能的影响

发布时间：2018-03-15 07:17

本文选题：Mn双掺杂ZnO　切入点：氧空位　出处：《功能材料》2017年10期 　论文类型：期刊论文

【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。
[Abstract]:Using the generalized gradient approximation (GGA) plane wave ultra-soft pseudopotential method under the spin density functional theory (DFT), the supercell models of mn double doped ZnO with and without oxygen vacancies are constructed. The influence of the distance between the two magnetic mn ions (along the c axis and along the vertical c axis) on the structure stability, magnetic properties and absorption spectra of ZnO under electron spin polarization was analyzed. The formation energy of ZnO supercell decreases along the c axis and the vertical c axis, while the formation energy of ZnO supercell decreases gradually along the vertical c axis and increases along the c axis in the oxygen free vacancy doping system. The antiferromagnetism of ZnO system with and without oxygen vacancy decreases with the increase of Mn-Mn spacing and becomes more obvious along the c-axis direction, and the oxygen vacancy promotes the anti-ferromagnetism of the system. The absorption spectra of the no-oxygen vacancies are red-shifted along the c-axis and the absorption spectra are blue-shifted along the vertical c-axis, but the absorption spectra along the c-axis and perpendicular to the c-axis are red-shifted.
【作者单位】：内蒙古工业大学理学院物理系;
【基金】：国家自然科学基金资助项目(61366008,61664007) 内蒙古自然科学基金资助项目(2016MS0108) 内蒙古工业大学校重点基金资助项目(ZD201312)
【分类号】：TN304

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