中国物理B ›› 2004, Vol. 13 ›› Issue (12): 2121-2125.doi: 10.1088/1009-1963/13/12/025

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Ab initio calculations of electronic structure of anatase TiO2

陈强, 曹红红   

  1. School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
  • 收稿日期:2004-04-27 修回日期:2004-06-18 出版日期:2004-12-17 发布日期:2005-03-17
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 50201002).

Ab initio calculations of electronic structure of anatase TiO2

Chen Qiang (陈强), Cao Hong-Hong (曹红红)   

  1. School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
  • Received:2004-04-27 Revised:2004-06-18 Online:2004-12-17 Published:2005-03-17
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 50201002).

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摘要： This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO_2. The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW) in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment. We also calculated the band structure and the density of states. In particular, the calculated band structure prefers an indirect transition between valence and conduction bands of anatase TiO_2, which may be helpful for clarifying the ambiguity in other theoretical works.

关键词: DFT, FP-LAPW, anatase, TiO_2, electronic properties

Abstract: This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO$_2$. The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW) in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment. We also calculated the band structure and the density of states. In particular, the calculated band structure prefers an indirect transition between valence and conduction bands of anatase TiO$_2$, which may be helpful for clarifying the ambiguity in other theoretical works.

Key words: DFT, FP-LAPW, anatase, TiO$_2$, electronic properties

中图分类号:  (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))

  • 71.15.Ap
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Ps (Other inorganic compounds)