First-principles study on ferromagnetism in nitrogen-doped In2O3

被引：60

作者：

Guan, L. X. ^{[1
]}

Tao, J. G. ^{[1
]}

Huan, C. H. A. ^{[1
]}

Kuo, J. L. ^{[1
,2
]}

Wang, L. ^{[1
]}

机构：

[1] Nanyang Technol Univ, Sch Phys & Math Sci, Div Phys & Appl Phys, Singapore 637371, Singapore

[2] Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan

来源：

APPLIED PHYSICS LETTERS | 2009年 / 95卷 / 01期

关键词：

TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BASIS-SET; SEMICONDUCTORS;

D O I：

10.1063/1.3176410

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We report stable room temperature ferromagnetism in nitrogen doped In2O3 (N-In2O3) based on density functional theory. Our investigation on the electronic and magnetic properties of N-In2O3 suggests that N dopant introduces spin-polarized hole states in the band gap generating a total magnetic moment of 1.0 mu(B) per N, which is mainly localized on the doped N atoms. The ferromagnetic interaction in N-In2O3 system is mainly driven by the occurrence of coupling chains between a first N (N1)-2p to a second N (N2)-2p via a bridging In 5p and 4d orbitals. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3176410]

引用

页数：3

共 29 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[2] Room-temperature ferromagnetism in Cu-doped ZnO thin films [J].

Buchholz, DB ;

Chang, RPH ;

Song, JH ;

Ketterson, JB .

APPLIED PHYSICS LETTERS, 2005, 87 (08)

[3] Donor impurity band exchange in dilute ferromagnetic oxides [J].

Coey, JMD ;

Venkatesan, M ;

Fitzgerald, CB .

NATURE MATERIALS, 2005, 4 (02) :173-179

[4] SnO2 doped with Mn, Fe or Co:: Room temperature dilute magnetic semiconductors [J].

Fitzgerald, CB ;

Venkatesan, M ;

Douvalis, AP ;

Huber, S ;

Coey, JMD ;

Bakas, T .

JOURNAL OF APPLIED PHYSICS, 2004, 95 (11) :7390-7392

[5] Roles of Cu codoping and oxygen vacancies on ferromagnetism in In2O3:Fe [J].

Guan, L. X. ;

Tao, J. G. ;

Xiao, Z. R. ;

Zhao, B. C. ;

Fan, X. F. ;

Huan, C. H. A. ;

Kuo, J. L. ;

Wang, L. .

PHYSICAL REVIEW B, 2009, 79 (18)

[6]

GUPTA A, 2007, J APPL PHYS, V9, pN9513

[7] Room temperature ferromagnetic n-type semiconductor in (In1-xFex)2O3-σ -: art. no. 052503 [J].

He, J ;

Xu, SF ;

Yoo, YK ;

Xue, QZ ;

Lee, HC ;

Cheng, SF ;

Xiang, XD ;

Dionne, GF ;

Takeuchi, I .

APPLIED PHYSICS LETTERS, 2005, 86 (05) :1-3

[8] Electronic structure of Fe-doped In2O3 magnetic semiconductor with oxygen vacancies:: Evidence for F-center mediated exchange interaction [J].

Hu, Shu-Jun ;

Yan, Shi-Shen ;

Lin, Xue-Ling ;

Yao, Xin-Xin ;

Chen, Yan-Xue ;

Liu, Guo-Lei ;

Mei, Liang-Mo .

APPLIED PHYSICS LETTERS, 2007, 91 (26)

[9] Ferromagnetism in Cu-doped ZnO from first-principles theory [J].

Huang, L. M. ;

Rosa, A. L. ;

Ahuja, R. .

PHYSICAL REVIEW B, 2006, 74 (07)

[10] New class of diluted ferromagnetic semiconductors based on CaO without transition metal elements [J].

Kenmochi, K ;

Seike, M ;

Sato, K ;

Yanase, A ;

Katayama-Yoshida, H .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 2004, 43 (7A) :L934-L936

← 1 2 3 →