Ab initio calculations of electronic structure of anatase TiO2

• 来源期刊: 中国物理（英文版）
• 关键词: DFT FP-LAPW anatase TiO2 electronic properties
• 年，卷（期）: 2004,（12）
• 页码范围: 2121-2125
• 页数: 5页
• 语种: 英文

摘要

This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO2. 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 wlence and conduction bands of anatase TiO2, which may be helpful for clarifying the ambiguity in other theoretical works.