Study on Electronic Properties of ZnO Doped with Cr,Mn and Co by First Principles

摘要：

　　To better understand the effects of Co-doping with Cr,Mn,and Co on electronic structure and the density of states of ZnO,the theoretical study was carried out by means of first principles and pseudopotentials method based on density functional theory (DFT).Portion of Zn atoms in ZnO were crystal randomly substituted by Mn,Cr or Co elements,and the electronic structure of Cr2+,Mn2+ and Co2+ changed into 3d4,3d5 and 3d7,resulting in enhanced localized magnetic moments in ZnO.It was concluded that electronic properties of ZnO were not only related to electron energy level,but also associated with electron spin,with spin-dependent scattering and spin-dependent hopping conductivity as maybe two important mechanisms.

关键词： first principles ZnO doped electronic property

作者: Xing Gao Guoyou Gan Jikang Yan Jinghong DU Jiamin Zhang Jianhong Yi Lihui Wang

作者单位: Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming 65 CNMC Ningxia Orient Group Co.,Ltd.,Shizuishan,Ningxia 753000,P R China

会议类型: 国际会议

会议名称: The Seventh China International Conference on High-Performance Ceramics (第七届先进陶瓷国际研讨会(CICC-7))

会议地点: 厦门

会议语种:英文

页码: 1257-1262

在线出版日期: 2011-11-04（万方平台首次上网日期，不代表论文的发表时间）