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Ab initio calculations of electronic structure of anatase TiO2
作者姓名:陈强  曹红红
作者单位:School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China;School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
基金项目:Project supported by the National Natural Science Foundation of China (Grant No 50201002).
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 fullyoptimized 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 TiO2, which may be helpful for clarifying theambiguity in other theoretical works.

关 键 词:二氧化钛  电子性质  锐钛矿  计算模型  多形体  DFT
收稿时间:2004-04-27

Ab initio calculations of electronic structure of anatase TiO2
Chen Qiang and Cao Hong-Hong.Ab initio calculations of electronic structure of anatase TiO2[J].Chinese Physics B,2004,13(12):2121-2125.
Authors:Chen Qiang and Cao Hong-Hong
Institution:School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
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.
Keywords:DFT  FP-LAPW  anatase  TiO_2  electronic properties
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