Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes  

作　　者：张建民 宋婉婷 李欢欢 徐可为 JiVincent 

机构地区：[1]College of Physics and Information Technology, Shaanxi Normal University, Xi 'an 710062, China [2]State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi' an 710049, China [3]ICMMO/LEMHE, Universitd Paris-Sud 11,91405 Orsay Cedex, France

出　　处：《Chinese Physics B》2014年第1期357-362,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. 2010CB631002） and the National Natural Science Foundation of China （Grant Nos. 51071098, 11104175, and 11214216）.

摘　　要：First-principles calculations have been performed on the structural, electronic, and magnetic properties of seven 3d transition-metal （TM） impurities （V, Cr, Mn, Fe, Co, Ni, and Cu） doped armchair （5,5） and zigzag （8,0） beryllium oxide nanotubes （BeONTs）. The results show that there exists a structural distortion around the 3d TM impurities with respect to the pristine BeONTs. The magnetic moment increases for V- and Cr-doped BeONTs and reaches a maximum for Mn-doped BeONT, and then decreases for Fe-, Co-, Ni-, and Cu-doped BeONTs successively, consistent with the predicted trend of Hund＇s rule to maximize the magnetic moments of the doped TM ions. However, the values of the magnetic moments are smaller than the predicted values of Hund＇s rule due to the strong hybridization between the 2p orbitals of the near O and Be ions of BeONTs and the 3d orbitals of the TM ions. Furthermore, the V-, Co-, and Ni-doped （5,5） and （8,0） BeONTs with half-metal ferromagnetism and thus 100% spin polarization character are good candidates for spintronic applications.

关 键 词：BeO nanotubes transition-metal atoms half-metal ferromagnets first-principles calculation 

分 类 号：O[理学]