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author:

Pei, Guangqing (Pei, Guangqing.) [1] | Xia, Changtai (Xia, Changtai.) [2] | Wu, Bo (Wu, Bo.) [3] | Wang, Tao (Wang, Tao.) [4] | Zhang, Lili (Zhang, Lili.) [5] | Dong, Yongjun (Dong, Yongjun.) [6] | Xu, Jun (Xu, Jun.) [7]

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Abstract:

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. © 2007 Elsevier B.V. All rights reserved.

Keyword:

Calculations Density functional theory Ferromagnetic materials Ferromagnetism II-VI semiconductors Lithium compounds Magnetic semiconductors Nickel compounds Oxide minerals Wide band gap semiconductors Zinc oxide

Community:

  • [ 1 ] [Pei, Guangqing]Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Jia Ding, Shanghai 201800, China
  • [ 2 ] [Pei, Guangqing]Graduate School, the Chinese Academy of Sciences, Beijing, 100039, China
  • [ 3 ] [Xia, Changtai]Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Jia Ding, Shanghai 201800, China
  • [ 4 ] [Wu, Bo]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350002, China
  • [ 5 ] [Wang, Tao]Shanghai Supercomputer Center, Shanghai, 201203, China
  • [ 6 ] [Zhang, Lili]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350002, China
  • [ 7 ] [Dong, Yongjun]Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Jia Ding, Shanghai 201800, China
  • [ 8 ] [Xu, Jun]Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Jia Ding, Shanghai 201800, China

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Source :

Computational Materials Science

ISSN: 0927-0256

Year: 2008

Issue: 3

Volume: 43

Page: 489-494

1 . 5 4 9

JCR@2008

3 . 1 0 0

JCR@2023

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 30

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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