论文标题
金属掺杂剂对ZnO纳米颗粒的结构和磁性的影响
Effect of metal dopant on structural and magnetic properties of ZnO nanoparticles
论文作者
论文摘要
Zn1-XRXO（r = li，mg，cr，mn，fe和cd）通过使用r离子的恒定重量百分比为3％，获得了恒定重量的合成技术。检查相组成，晶体结构，形态，密度功能理论（DFT）和磁性特性，以理解用R离子Zn2+部分取代的影响。 X射线衍射表明，ZnO晶格参数受R掺杂略微影响，并且增强了掺杂的样品结晶度。我们的结果表明，将CR，MN和FE以及MG一起引入ZnO中会引起清晰的磁矩，而没有任何明显的结构形态变形。掺杂原子的空间构型取决于第一原理的计算，从而更好地理解了负责磁性的掺杂原子的位置。从我们的计算中获得的磁矩分别为Cr，Mn和Fe的每个掺杂原子的3.67、5.0和4.33μb，与实验值一致。尽管CR和FE倾向于形成簇，但MN倾向于在系统中保持均匀分布，从而避免了群集衍生的磁性。
Zn1-xRxO (R = Li, Mg, Cr, Mn, Fe and Cd) were obtained by using co-precipitation synthesis technique with constant weight percent of 3% from R ions. The phase composition, crystal structure, morphology, Density Functional Theory (DFT), and, magnetic properties were examined to comprehend the influence of Zn2+ partial substitution with R ions. X-ray diffraction shows that the ZnO lattice parameters were slightly affected by R doping and the doped sample crystallinity is enhanced. Our results show that introducing Cr, Mn and Fe along with Mg into ZnO induces a clear magnetic moment without any apparent distortion in the structural morphology. The spatial configuration of dopant atoms is determined from first-principles calculations, giving a better understanding of the position of the dopant atom responsible for the magnetism. The magnetic moments obtained from our calculations are 3.67, 5.0, and 4.33 μB per dopant atom for Cr, Mn, and Fe, respectively, which agree with the experimental values. While Cr and Fe tend to form clusters, Mn has more propensity to remain evenly distributed within the system, avoiding cluster-derived magnetism.
