Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes  

作　　者：张敏 史俊杰 

机构地区：[1]College of Physics and Electron Information, Inner Mongolia Normal University,Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials [2]State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University

出　　处：《Chinese Physics B》2014年第1期384-389,共6页中国物理B（英文版）

基　　金：Project supported by the National Basic Research Program of China(Grant No.2012CB619304);the National Natural Science Foundation of China(Grant Nos.51072007,91021017,11364030,and 11047018);the Beijing Natural Science Foundation,China(Grant No.1112007)

摘　　要：The electronic structure and magnetic properties of the transition-metal （TM） atoms （Sc-Zn, Pt and Au） doped zigzag GaN single-walled nanotubes （NTs） are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6-16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co- doped GaN NTs induce the largest local moment of 4#B among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it.The electronic structure and magnetic properties of the transition-metal （TM） atoms （Sc-Zn, Pt and Au） doped zigzag GaN single-walled nanotubes （NTs） are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6-16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co- doped GaN NTs induce the largest local moment of 4#B among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it.

关 键 词：transition-metal atom doping electronic structure magnetic property spin-polarized density-functional calculation 

分 类 号：TN304[电子电信—物理电子学]