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Investigation on structural, electronic and magnetic propeties of Mn doped Ga12N12 clusters

Pengfei Lu ; Chengjie Wu ; Yiluan Li ; Zhongyuan Yu ; Huawei Cao ; Shumin Wang (Institutionen för mikroteknologi och nanovetenskap, Fotonik)
Journal of Materials Science (0022-2461). Vol. 48 (2013), 24, p. 8552.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: density-functional calculations, nanocrystal solids, molecules, exchange, gallium, gannn



Denna post skapades 2014-01-15. Senast ändrad 2014-01-20.
CPL Pubid: 192496

 

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Institutioner (Chalmers)

Institutionen för mikroteknologi och nanovetenskap, Fotonik

Ämnesområden

Materialteknik

Chalmers infrastruktur