Electronic Structure and Absorption Spectrum of Rutil TiO2 Crystal with F and F+ Centers

Journal of Inorganic Materials

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Electronic Structure and Absorption Spectrum of Rutil TiO₂ Crystal with F and F⁺ Centers

CHEN Jun; LIN Li-Bin; LU Tie-Cheng

Institute of Nuclear Science and Technology; Radiation Physics and Radiation Technology Lab Sichuan UniveTSity Chengdu 610064 China

Received:1998-08-13 Revised:1998-09-14 Published:1999-06-20 Online:1999-06-20

Abstract

Abstract: The electronic structure of rutile TiO₂ crystal with F and F⁺ center was studied using the SCC-DVM-Xα method , and their optical transition models were obtained. We found that F and F⁺ center optical transition energies are 0.98eV and 1.78eV respectively, that the optical absorption peaks of 1.2μm(1.02eV), 740um(1.75eV) in the reduced sample of TiO₂ are due to F and F⁺ center formed, and a transfer of F⁺ →F existed.

Key words: F, F⁺ center, energy level, transition energy

CLC Number:

O483

CHEN Jun,LIN Li-Bin,LU Tie-Cheng. Electronic Structure and Absorption Spectrum of Rutil TiO₂ Crystal with F and F⁺ Centers[J]. Journal of Inorganic Materials.

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Electronic Structure and Absorption Spectrum of Rutil TiO₂ Crystal with F and F⁺ Centers

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