Studies of magnetic interactions in Ni-doped ZnO from first-principles calculations


Autoria(s): 裴广庆; 夏长泰; Wu Bo; Wang Tao; Zhang Lili; 董永军; 徐军
Data(s)

2008

Resumo

The magnetic interactions in Ni-doped ZnO are calculated using GGA and GGA + U method of density functional theory. The following three cases: (i) Ni-doped ZnO, (ii) (Ni, Al)-codoped ZnO, and (iii) (Ni, Li)-codoped ZnO are studied. The ferromagnetic ordering is always favorable for the three cases within GGA method. However, the ferromagnetic state is sometimes favorable after treating within the method of GGA + U. The GGA underestimates the correlated interactions especially when the Ni ions align directly to each other. (C) 2007 Elsevier B.V. All rights reserved.

Shanghai Natural Science Foundation of China [04ZR14145]; Chinese Academy of Sciences ; Max-Planck-Society ; Young Scientist Project in Fujian Province, China [2007F3045]

Identificador

http://ir.siom.ac.cn/handle/181231/6153

http://www.irgrid.ac.cn/handle/1471x/12551

Idioma(s)

英语

Fonte

裴广庆;夏长泰;Wu Bo;Wang Tao;Zhang Lili;董永军;徐军 .,Comput. Mater. Sci.,2008,43(3):489-494

Palavras-Chave #光学材料;晶体 #magnetic semiconductors #first-principle electron theory #density functional
Tipo

期刊论文