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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.
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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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