Structure, electronic and magnetic properties of Cr-doped (ZnS)12 clusters: A first-principles study

被引：17

作者：

Chen, Hongxia ^{[1
,2
]}

Shi, Daning ^{[1
]}

Qi, Jingshan ^{[1
]}

Wang, Baolin ^{[1
,3
]}

机构：

[1] Nanjing Univ Aeronaut & Astronaut, Dept Phys, Nanjing 210016, Peoples R China

[2] Yancheng Teachers Univ, Coll Phys Sci & Elect Tech, Yancheng 224002, Peoples R China

[3] Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China

来源：

PHYSICS LETTERS A | 2010年 / 374卷 / 40期

关键词：

Diluted magnetic semiconductor; Clusters; Density functional theory; ZNS; NANOSPHERES; WURTZITE;

D O I：

10.1016/j.physleta.2010.08.030

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have studied the structural, electronic, and magnetic properties of (ZnS)(12) clusters doped with one (monodoped) and two (bidoped) Cr atoms in terms of a first-principles method. Substitutional, exohedral, and endohedral doping are considered. The substitutional isomer is found to be most favorable in energy for monodoped clusters, while the exohedral isomers are found to be most favorable for bidoped clusters. The magnetic coupling between the Cr atoms is mainly governed by the competition between direct Cr-Cr antiferromagnetic (AFM) interaction and the ferromagnetic (FM) interaction between two Cr atoms via S atom due to strong p-d hybridization. Finally, we show that the exohedral bidoped (ZnS)(12) clusters favor the FM state, which has potential applications in nanoscale quantum devices. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：4133 / 4139

页数：7

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