过渡金属掺杂氧化锌团簇的物性研究  

Research on physical properties of transition metal doped ZnO cluster

作　　者：谢建明[1] 陈红霞[1] 

机构地区：[1]盐城师范学院物理科学与电子技术学院,盐城224002

出　　处：《原子与分子物理学报》2014年第5期734-739,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11247235;11404279);江苏省高校自然科学基金(11KJB140013);江苏省青蓝工程(QLP)

摘　　要：本文采用第一性原理密度泛函理论研究了过渡金属(TM)原子Cr和Fe单掺杂和双掺杂(ZnO)12团簇的结构和磁性质.我们考虑了替代掺杂和间隙掺杂.结果表明Cr和Fe间隙掺杂团簇结构最稳定.团簇磁矩主要来自TM原子3d态的贡献,4s和4p态也贡献了一小部分磁矩.由于轨道杂化,相邻的Zn和O原子上也产生少量自旋.最近邻TM原子间的磁性耦合,主要由两个TM原子之间的直接短程铁磁耦合和TM和O原子之间通过p-d杂化产生的反铁磁耦合这两种相互作用的竞争来决定.不同TM原子掺杂团簇的总磁矩与TM原子种类以及掺杂位置有关,说明在(ZnO)12团簇中掺杂不同TM原子在可调磁矩的磁性材料的领域有潜在应用价值.A first-principles density functional investigation has been performed to evaluate the structural and magnetic properties of （ZnO）12 doped with one or two transition -metal （TM ） atoms （Cr and Fe） .Substitu-tional and interstitial doping are considered .The interstitial isomers are found to be most favorable for the doped clusters .The magnetic moments are mainly contributed by the 3d component of TM atom ,the 4s and 4p orbital also have some contributions .Due to the hybridization interaction ,a small magnetic moment is also induced in nearest neighbor O and Zn atom .The magnetic coupling between the TM atoms at the nearest neighbor position is mainly governed by the competition between direct ferromagnetic and the antiferromagnetic interactions be-tween two TM atoms via O atom due to strong p-d hybridization .The total magnetic moments is different , which have potential utility in new material with tunable magnetic properties .

关 键 词：稀磁半导体 团簇 密度泛函理论 

分 类 号：O469[理学—凝聚态物理]