Defect-induced ferromagnetism in rutile TiO2：A first-principles study

doi:10.1088/1674-1056/22/12/127101

Abstract Based on first-principles calculations, the electronic and magnetic properties of undoped and Li-doped rutile TiO₂ have been studied. The results demonstrate that a cation vacancy can arouse ferromagnetism in TiO₂ and the magnetic moment mainly comes from p orbitals of O atoms around the Ti vacancy. However, the Ti vacancy under normal conditions is very difficult to form due to its high formation energy. Our calculations indicate that Li-doped TiO₂ can reduce the formation energy while keeping the magnetism. The large magnetization energy indicates that Li-doped TiO₂ is a promising room-temperature diluted magnetic semiconductor.

Keywords: rutile TiO₂ diluted magnetic semiconductors first-principles calculation electronic structure

Received: 03 May 2013
Revised: 24 June 2013
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Nr	(Semiconductor compounds)
	75.90.+w	(Other topics in magnetic properties and materials)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11005049 and 61006051).

Corresponding Authors: Zhang Yong
E-mail: zhy10@hotmail.com

Cite this article:

Zhang Yong (张勇), Qi Yue-Ying (祁月盈), Hu Ya-Hua (胡亚华), Liang Pei (梁培) Defect-induced ferromagnetism in rutile TiO₂：A first-principles study 2013 Chin. Phys. B 22 127101

[1]	Munekata H, Ohno H, von Molnar S and Segm A 1989 Phys. Rev. Lett. 63 1849
[2]	Dong S and Zhu F 2012 Chin. Phys. B 21 097502
[3]	Zeng Y Z and Huang M C 2004 Chin. Phys. Lett. 21 1632
[4]	Matsumoto Y, Murakami M, Shono T, Hasegawa T, Fukumura T, Kawasaki M, Ahmet P, Chikyow T, Koshihara S and Koinuma H 2001 Science 291 854
[5]	Akdogan N, Nefedov A, Zabel H, Westerholt K, Becker H W and Somsen C 2009 J. Phys. D: Appl. Phys. 42 115005
[6]	Elfimov I S, Yunoki S and Sawatzky G A 2002 Phys. Rev. Lett. 89 216403
[7]	Roul B, Rajpalke M K, Bhat T N, Kumar M, Kalghatgi A T, Krupanidhi S B, Kumar K and Sundaresan A 2011 Appl. Phys. Lett. 99 162512
[8]	Ye L H, Freeman A J and Delley B 2006 Phys. Rev. B 73 033203
[9]	Buchholz D B, Chang R P H, Song J H and Ketterson J B 2005 Appl. Phys. Lett. 87 082504
[10]	Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2K: An Augmented Plane Wave and Local Orbitals Program for Calculating Crystal Properties (Austria: Vienna University of Technology)
[11]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12]	Pen H, Li J, Li S S and Xia J B 2009 Phys. Rev. B 79 092411
[13]	Lu J B, Dai Y, Guo M, Yu L, Lai K and Huang B 2012 Appl. Phys. Lett. 100 102114
[14]	Tao J G, Guan L X, Pan J S, Huan C H A, Wang L, Kuo J L, Zhang Z, Chai J W and Wang S J 2009 Appl. Phys. Lett. 95 062505
[15]	Jeremy K B, Timothy H, Gordon J M, James W R and Joseph V S 1987 J. Am. Chem. Soc. 109 3639
[16]	Bai Y and Chen Q 2008 Phys. Stat. Sol. (RRL) 2 25
[17]	Dev P, Xue Y and Zhang P 2008 Phys. Rev. Lett. 100 117204
[18]	Zhang Y, Liu W and Niu H B 2008 Phys. Rev. B 77 035201
[19]	Janisch R and Spaldin N A 2006 Phys. Rev. B 73 035201
[20]	Ye L H and Freeman A J 2006 Phys. Rev. B 73 081304
[21]	Du X, Li Q, Su H and Yang J 2006 Phys. Rev. B 74 233201

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Defect-induced ferromagnetism in rutile TiO2：A first-principles study

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Defect-induced ferromagnetism in rutile TiO₂：A first-principles study