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Chinese Physics, 2004, Vol. 13(12): 2121-2125    DOI: 10.1088/1009-1963/13/12/025
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Ab initio calculations of electronic structure of anatase TiO2

Chen Qiang (陈强), Cao Hong-Hong (曹红红)
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  
Received:  27 April 2004      Revised:  18 June 2004      Accepted manuscript online: 
PACS:  71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.20.Ps (Other inorganic compounds)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No 50201002).

Cite this article: 

Chen Qiang (陈强), Cao Hong-Hong (曹红红) Ab initio calculations of electronic structure of anatase TiO2 2004 Chinese Physics 13 2121

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