Structural,electronic,and magnetic properties of Co-doped ZnO
Structural, electronic, and magnetic properties of Co-doped ZnO作者机构:Center of Excellence in Solid State Physics University of the Punjab Quid-e-Azam CampusLahore-54590 Pakistan Department of Physics Faculty of Science Universiti Teknologi Malaysia Skudai Johar Malaysia Center of Excellence in Solid State Physics University of the Punjab Quid-e-Azam Campus Lahore-54590 Pakistan
出 版 物:《Chinese Physics B》 (中国物理B(英文版))
年 卷 期:2012年第21卷第9期
页 面:414-421页
核心收录:
学科分类:080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术(可授工学、理学学位)] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程(可授工学、理学学位)] 080502[工学-材料学] 0704[理学-天文学]
基 金:Project supported by the Ministry of Higher Education (MOHE) of Malaysia and the Universiti Teknologi Malaysia (UTM)(Grant Nos. Q.J13000.7126.00J33 R.J130000.7726.4D034 and R.J130000.7826.4F113)
主 题:density functional theory magnetic semiconductors generalized gradient approximation
摘 要:Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Znl-xCoxO (x = 0, 0.25, 0.50, 0.75) in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co2+ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co2~ concentration. The total magnetic moment~ the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.