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

被引：14
|
作者：
Lu, Pengfei [1 ]
Wu, Chengjie [1 ]
Li, Yiluan [1 ]
Yu, Zhongyuan [1 ]
Cao, Huawei [1 ]
Wang, Shumin [2 ,3 ]
机构：
[1] Beijing Univ Posts & Telecommun, Minist Educ, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China
[2] Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China
[3] Chalmers, Photon Lab, Dept Microtechnol & Nanosci, S-41296 Gothenburg, Sweden
来源：
JOURNAL OF MATERIALS SCIENCE | 2013年 / 48卷 / 24期
基金：
中国国家自然科学基金;
关键词：
DENSITY-FUNCTIONAL CALCULATIONS; NANOCRYSTAL SOLIDS; MOLECULES; EXCHANGE; GALLIUM; GANNN;
D O I：
10.1007/s10853-013-7674-1
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
引用
收藏
页码：8552 / 8558
页数：7
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