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Investigation on st...
Investigation on structural, electronic and magnetic propeties of Mn doped Ga12N12 clusters
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- Lu, P. F. (författare)
- Beijing University of Posts and Telecommunications (BUPT)
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- Wu, Chengjie (författare)
- Beijing University of Posts and Telecommunications (BUPT)
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- Li, Yiluan (författare)
- Beijing University of Posts and Telecommunications (BUPT)
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- Yu, Z. Y. (författare)
- Beijing University of Posts and Telecommunications (BUPT)
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- Cao, H. W. (författare)
- Beijing University of Posts and Telecommunications (BUPT)
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- Wang, Shu Min, 1963 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2013-08-27
- 2013
- Engelska.
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Ingår i: Journal of Materials Science. - : Springer Science and Business Media LLC. - 0022-2461 .- 1573-4803. ; 48:24, s. 8552-8558
- Relaterad länk:
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http://dx.doi.org/10...
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https://research.cha...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The structural, electronic, and magnetic properties of Ga12N12 cluster doped with monodoped and bidoped Mn atoms have been investigated based on the density functional theory. Substitutional, exohedral, and endohedral configurations are considered. The substitutional doping is found to be most favorable for monodoped clusters, while the bidoped clusters prefer the exohedral isomers. For all the isomer, the magnetic moment is mainly derived from 3d orbitals of Mn atom. The exohedral and endohedral bidoped Ga12N12 clusters all favor antiferromagnetic state.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
Nyckelord
- gallium
- nanocrystal solids
- exchange
- molecules
- gannn
- density-functional calculations
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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