Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (12): 127101-127101.doi: 10.1088/1674-1056/22/12/127101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

张勇a, 祁月盈a, 胡亚华a, 梁培b   

  1. a College of Mathematics, Physics, and Information Engineering, Jiaxing University, Jiaxing 314001, China;
    b College of Optical and Electronic Technology, China Jiliang University, Hangzhou 310018, China
  • 收稿日期:2013-05-03 修回日期:2013-06-24 出版日期:2013-10-25 发布日期:2013-10-25
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11005049 and 61006051).

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

Zhang Yong (张勇)a, Qi Yue-Ying (祁月盈)a, Hu Ya-Hua (胡亚华)a, Liang Pei (梁培)b   

  1. a College of Mathematics, Physics, and Information Engineering, Jiaxing University, Jiaxing 314001, China;
    b College of Optical and Electronic Technology, China Jiliang University, Hangzhou 310018, China
  • Received:2013-05-03 Revised:2013-06-24 Online:2013-10-25 Published:2013-10-25
  • Contact: Zhang Yong E-mail:zhy10@hotmail.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11005049 and 61006051).

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摘要： 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.

关键词: rutile TiO2, diluted magnetic semiconductors, first-principles calculation, electronic structure

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.

Key words: rutile TiO2, diluted magnetic semiconductors, first-principles calculation, electronic structure

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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71.20.Nr (Semiconductor compounds) 75.90.+w (Other topics in magnetic properties and materials)