First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic Semiconductors

被引：2

作者：

Wu, Honglei ^{[1
]}

Xu, Baisheng ^{[1
]}

Zheng, Ruisheng ^{[1
]}

Yan, Zheng ^{[1
]}

机构：

[1] Shenzhen Univ, Coll Optoelect Engn, Minist Educ & Guangdong Prov, Key Lab Optoelect Devices & Syst, Shenzhen 518060, Peoples R China

来源：

MATERIALS SCIENCE-MEDZIAGOTYRA | 2016年 / 22卷 / 04期

基金：

中国国家自然科学基金;

关键词：

first-principles; AlN; doping; magnetism; structure;

D O I：

10.5755/j01.ms.22.4.10750

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have studied the electronic structures and magnetic properties of Fe-doped AlN by first-principles calculations within density functional theory. The calculated results show that AlN crystals doped by double Fe atoms display ferromagnetic properties, and the total magnetic moment is 10.0 mu B per 72-atom supercell (3 x 3 x 2). The calculated energy differences between the antiferromagnetic (AFM) and ferromagnetic (FM) phases are 207 meV, which means FM state is a stable state. It is also found that the 3d-states of Fe dopants and the 2p-states of N atoms bonding to Fe dopants are the main contributors to the density of states at the Fermi level.

引用

页码：472 / 475

页数：4

共 16 条

[1] Density Functional Theory Simulations of Structures and Properties for Ag-Doped ZnO Nanotubes
Chai, Guoliang
Lin, Chensheng
Wang, Jinyun
Zhang, Minyi
Wei, Jing
Cheng, Wendan
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (07) : 2907 - 2913
[2] Investigations of Structural, Electronic, and Half-metallic Ferromagnetic Properties in (Al, Ga, In)1-x M x N (M = Fe, Mn) Diluted Magnetic Semiconductors
Doumi, B.
Tadjer, A.
Dahmane, F.
Mesri, D.
Aourag, H.
[J]. JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2013, 26 (03) : 515 - 525
[3] Endo Y., 2004, IEEE T MAGN, V410, P2718
[4] Half-metallic ferromagnetism in C-doped ZnS: Density functional calculations
Fan, S. W.
Yao, K. L.
Liu, Z. L.
[J]. APPLIED PHYSICS LETTERS, 2009, 94 (15)
[5] Ishikawa R., 2013, SCI REPORTS, V3778, P1
[6] Ultraviolet photoluminescence from ferromagnetic Fe-doped AlN nanorods
Ji, X. H.
Lau, S. P.
Yu, S. F.
Yang, H. Y.
Herng, T. S.
Sedhain, A.
Lin, J. Y.
Jiang, H. X.
Teng, K. S.
Chen, J. S.
[J]. APPLIED PHYSICS LETTERS, 2007, 90 (19)
[7] Spin and charge control method of ternary II-VI and III-V magnetic semiconductors for spintronics: theory vs. experiment
Katayama-Yoshida, H
Sato, K
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2003, 64 (9-10) : 1447 - 1452
[8] High curie temperatures in ferromagnetic Cr-doped AlN thin films
Kumar, D
Antifakos, J
Blamire, MG
Barber, ZH
[J]. APPLIED PHYSICS LETTERS, 2004, 84 (24) : 5004 - 5006
[9] Solid-state light sources getting smart
Schubert, EF
Kim, JK
[J]. SCIENCE, 2005, 308 (5726) : 1274 - 1278
[10] Electronic structure calculations of solids using the WIEN2k package for material sciences
Schwarz, K
Blaha, P
Madsen, GKH
[J]. COMPUTER PHYSICS COMMUNICATIONS, 2002, 147 (1-2) : 71 - 76

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