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author:

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

Indexed by:

EI Scopus SCIE

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. (C) 2007 Elsevier B.V. All rights reserved.

Keyword:

density functional first-principle electron theory magnetic semiconductors

Community:

  • [ 1 ] [Pei, Guangqing]Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China
  • [ 2 ] [Xia, Changtai]Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China
  • [ 3 ] [Dong, Yongjun]Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China
  • [ 4 ] [Xu, Jun]Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China
  • [ 5 ] [Pei, Guangqing]Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
  • [ 6 ] [Wu, Bo]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350002, Peoples R China
  • [ 7 ] [Zhang, Lili]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350002, Peoples R China
  • [ 8 ] [Wang, Tao]Shanghai Supercomp Ctr, Shanghai 201203, Peoples R China

Reprint 's Address:

  • [Xia, Changtai]Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R 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

ESI Discipline: MATERIALS SCIENCE;

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count: 23

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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