Structural, electronic and magnetic properties of the 3d transition metal-doped GaN nanotubes

被引：14

作者：

Chen, Guo-Xiang ^{[1
,2
]}

Zhang, Yan ^{[3
]}

Wang, Dou-Dou ^{[4
]}

Zhang, Jian-Min ^{[1
]}

Xu, Ke-Wei ^{[5
]}

机构：

[1] Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710062, Shaanxi, Peoples R China

[2] Xian Shiyou Univ, Sch Sci, Xian 710065, Shaanxi, Peoples R China

[3] Ecole Cent Paris, Lab SPMS, CNRS UMR 8580, F-92295 Chatenay Malabry, France

[4] AF Engn Univ, Inst Telecommun Engn, Xian 710077, Shaanxi, Peoples R China

[5] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2011年 / 151卷 / 02期

基金：

中国国家自然科学基金;

关键词：

GaN nanotubes; Transition-metal atoms; Impurities in semiconductors; Density functional theory; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CARBON NANOTUBE; SPIN;

D O I：

10.1016/j.ssc.2010.11.002

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have performed first-principles calculations on the structural, electronic and magnetic properties of seven different 3d transition-metal (TM) impurity (V, Cr, Mn, Fe, Co, Ni and Cu) doped armchair (5.0) and zigzag (8,0) gallium nitride nanotubes (GaNNTs). The results show that there is distortion around 3d TM impurities with respect to the pristine GaNNTs for 3d TM-doped (5,5) and (8,0) GaNNTs. The change of total magnetic moment follows Hund's rule for 3d TM-doped (5,5) and (8,0) GaNNTs, respectively. The total density of states (DOS) indicates that Cr-, Mn-, Fe- and Ni-doped (5,5) GaNNTs as well as Cr-, Mn-, Ni- and Cu-doped (8.0) GaNNTs are all half-metals with 100% spin polarization. The study suggests that such TM-doped nanotubes may be useful in spintronics and nanomagnets. (C) 2010 Elsevier Ltd. All rights reserved.

引用

页码：139 / 143

页数：5

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