Zn_(0．9)O_(1-x)Co_(0．1)体系磁性和电子结构研究  

Study on the electronic structure and magnetic characters of Zn_(0.9)O_(1-x)Co_(0.1)systems

作　　者：刘鹏[1] 岑嘉宝[1] 王亮[1] 江建军[1] 

机构地区：[1]华中科技大学电子科学与技术系,湖北武汉430074

出　　处：《功能材料》2008年第8期1289-1291,共3页Journal of Functional Materials

基　　金：国家自然科学基金(50371029);新世纪优秀人才支持计划资助项目(NCET20420702);湖北省杰出青年基金计划资助项目(2005ABB002);国家大学生创新基金(0111185006)

摘　　要：在第一性原理框架理论下应用KKR-CPA- LDA方法计算了Zn_(0.9)O_(1-x)Co_(0.1)体系(x=0～10%)下的电子结构、磁矩分布和3种不同的状态下的能量。结果表明:(1)在不同的氧空位缺陷的条件下,材料都显示半金属特性;(2)随着氧空位缺陷的增加,掺杂体系的能量逐渐升高,稳定性逐渐变弱,说明了基态条件下,Zn_(0.9)O_(1-x)Co_(0.1)掺杂体系中的氧空位缺陷是不容易形成的,这个和文献报道的是一致的;(3)根据计算结果可以推断,在Zn_(0.9)O_(1-x)Co_(0.1)体系中,磁性原子的磁矩随着氧空位缺陷的增加,体系的饱和磁化强度降低,符合双交换理论。Based on first-principle theoretical framework, a KKR-CPA-LDA calculated Zn0.9 O1-xCo0.1 system （x =0-10%） and the electronic structure and magnetic moment distribution are calculated. The results show that （1） in all the concentration of oxygen defects,all the systems show semi metal character; （2）with the increase of the concentration of oxygen defects, the stability of doping system becomes weaker gradually, which proves the oxygen vacancy＇s formation is not easy in the ground-state condition and this is in line with the reference reported before; （3）based on the double exchange theory, the value of magnetic moment becomes larger with the increasing oxygen defects,which is consistent with our results.

关 键 词：ZNO薄膜 TM掺杂 第一性原理 KKR-CPA-LDA 

分 类 号：O411.3[理学—理论物理] O441.2[理学—物理]