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

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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：

Density functional; First-principle electron theory; Magnetic semiconductors

Community：

[ 1 ] [Pei, G.]Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Jia Ding, Shanghai 201800, China
[ 2 ] [Pei, G.]Graduate School, the Chinese Academy of Sciences, Beijing, 100039, China
[ 3 ] [Xia, C.]Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Jia Ding, Shanghai 201800, China
[ 4 ] [Wu, B.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350002, China
[ 5 ] [Wang, T.]Shanghai Supercomputer Center, Shanghai, 201203, China
[ 6 ] [Zhang, L.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350002, China
[ 7 ] [Dong, Y.]Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Jia Ding, Shanghai 201800, China
[ 8 ] [Xu, J.]Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Jia Ding, Shanghai 201800, China

Reprint 's Address：

[Xia, C.]Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Jia Ding, Shanghai 201800, China

Email：

Xia_CT@siom.ac.cn

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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

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WoS CC Cited Count：

SCOPUS Cited Count： 30

ESI Highly Cited Papers on the List： 0 Unfold All

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Chinese Cited Count：

30 Days PV： 0

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