氧空位对钴掺杂氧化锌稀磁半导体电子结构的影响  

Effects of Oxygen Vacancy on Electronic Structure of Cobalt-Doped ZnO Dilute Magnetic Semiconductors

作　　者：陶华龙[1] 张志华[1] 黄国亮[1] 

机构地区：[1]大连交通大学材料科学与工程学院,辽宁大连116028

出　　处：《大连交通大学学报》2012年第5期85-89,共5页Journal of Dalian Jiaotong University

基　　金：国家自然科学基金资助项目(50902014)

摘　　要：通过第一性原理计算对Co掺杂ZnO稀磁半导体的磁学性质和电子结构进行了研究.对氧空位出现在不同位置时体系总能进行计算,证实氧空位更容易在Co原子附近生成.电子结构计算表明Co-3d自旋电子在费米能级附近产生了自旋极化现象,提供局域磁矩;通过研究两个Co原子掺杂ZnO体系的电子结构,证实铁磁性的产生是两个Co原子耦合的结果,氧原子起到了一定的调制作用.The electronic and magnetic properties of Co-doped ZnO with and without oxygen vacancy defect are investigated by the first principle method. The calculated total energies indicate that O-vacancy prefers locating around Co atom. Electric structure calculations show that the Co-3d spin electrons bring spin polarization near the Fermi level and offer the local magnetic moment. The magnetic coupling between two Cobahs is further studied, and the ferromagnetism comes from the coupling of the two Co atoms with the mediating role played by oxygen atom.

关 键 词：磁性半导体 缺陷 电子结构 第一性原理 

分 类 号：TN304.7[电子电信—物理电子学]