中国物理B ›› 2017, Vol. 26 ›› Issue (8): 87101-087101.doi: 10.1088/1674-1056/26/8/087101

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

Optical properties of anatase and rutile TiO2 studied by GGA+U

Jinping Li(李金平), Songhe Meng(孟松鹤), Liyuan Qin(秦丽媛), Hantao Lu(陆汉涛)   

  1. 1 Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, China;
    2 Center for Interdisciplinary Studies & Key Laboratory for Magnetism and Magnetic Materials (Ministry of Education), Lanzhou University, Lanzhou 730000, China;
    3 Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto 606-8502, Japan
  • 收稿日期:2016-11-01 修回日期:2017-05-02 出版日期:2017-08-05 发布日期:2017-08-05
  • 通讯作者: Jinping Li E-mail:lijinping@hit.edu.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 11672087, 11272107, and 11402252).

Optical properties of anatase and rutile TiO2 studied by GGA+U

Jinping Li(李金平)1,3, Songhe Meng(孟松鹤)1, Liyuan Qin(秦丽媛)1, Hantao Lu(陆汉涛)2   

  1. 1 Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, China;
    2 Center for Interdisciplinary Studies & Key Laboratory for Magnetism and Magnetic Materials (Ministry of Education), Lanzhou University, Lanzhou 730000, China;
    3 Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto 606-8502, Japan
  • Received:2016-11-01 Revised:2017-05-02 Online:2017-08-05 Published:2017-08-05
  • Contact: Jinping Li E-mail:lijinping@hit.edu.cn
  • About author:0.1088/1674-1056/26/8/
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 11672087, 11272107, and 11402252).

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摘要：

The optical properties of thermally annealed TiO2 samples depend on their preparation process, and the TiO2 thin films usually exist in the form of anatase or rutile or a mixture of the two phases. The electronic structures and optical properties of anatase and rutile TiO2 are calculated by means of a first-principles generalized gradient approximation (GGA) +U approach. By introducing the Coulomb interactions on 3d orbitals of Ti atom (Ud) and 2p orbitals of O atom (Up), we can reproduce the experimental values of the band gap. The optical properties of anatase and rutile TiO2 are obtained by means of the GGA+U method, and the results are in good agreement with experiments and other theoretical data. Further, we present the comparison of the electronic structure, birefringence, and anisotropy between the two phases of TiO2. Finally, the adaptability of the GGA+U approach has been discussed.

关键词: TiO2, first-principles, GGA+U, electronic structure, optical properties

Abstract:

The optical properties of thermally annealed TiO2 samples depend on their preparation process, and the TiO2 thin films usually exist in the form of anatase or rutile or a mixture of the two phases. The electronic structures and optical properties of anatase and rutile TiO2 are calculated by means of a first-principles generalized gradient approximation (GGA) +U approach. By introducing the Coulomb interactions on 3d orbitals of Ti atom (Ud) and 2p orbitals of O atom (Up), we can reproduce the experimental values of the band gap. The optical properties of anatase and rutile TiO2 are obtained by means of the GGA+U method, and the results are in good agreement with experiments and other theoretical data. Further, we present the comparison of the electronic structure, birefringence, and anisotropy between the two phases of TiO2. Finally, the adaptability of the GGA+U approach has been discussed.

Key words: TiO2, first-principles, GGA+U, electronic structure, optical properties

中图分类号:  (Methods of electronic structure calculations)

  • 71.15.-m
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 78.20.Fm (Birefringence)