Calculations of Optical Properties in Anatase TiO<SUB>2</SUB>

CHEN Hua

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Calculations of Optical Properties in Anatase TiO₂

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- Calculations of Optical Properties in Anatase TiO₂
- Chinese Journal of Luminescence Vol. 30, Issue 5, Pages: 697-701(2009)
- 作者机构：
  
  内蒙古科技大学数理与生物工程学院
- 作者简介：
  
  [ "" ]
- 基金信息：
- DOI：
  CLC： O469
- Received：25 January 2009，
  
  Revised：02 January 1900，
  
  Published Online：30 October 2009，
  
  Published：30 October 2009
- 稿件说明：
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CHEN Hua. Calculations of Optical Properties in Anatase TiO₂[J]. Chinese journal of luminescence, 2009, 30(5): 697-701.
DOI：

CHEN Hua. Calculations of Optical Properties in Anatase TiO₂[J]. Chinese journal of luminescence, 2009, 30(5): 697-701. DOI：

摘要

TiO

具有良好的光学、电学和化学性质

锐钛矿相 TiO

具有更突出的光催化特性

是一种有广泛用途的宽禁带氧化物半导体。利用基于密度泛函理论的第一原理全电势线性缀加平面波方法计算锐钛矿相TiO

介电函数的实部、虚部和光学吸收系数

其中能隙值利用剪刀算符修正为3.2 eV。计算结果与实验符合得很好

同时说明广义梯度近似与局域密度近似相比对锐钛矿相TiO

光学性质的计算没有明显的改善。

Abstract

paper

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references

. Mikami M, Nakamura S, Kitao O, et al. Lattice dynamics and dielectric properties of TiO2 anatase: A first-principles study [J]. Phys. Rev. B, 2002, 66 (15):155213-1-6.

. Asahi R, Taga Y, Mannstadt W, et al. Electronic and optical properties of anatase TiO2 [J]. Phys. Rev. B, 2000, 61 (11):7459-7465.

. Chen Qiang, Cao Hong hong. Ab initio calcutions of electronic structure of TiO2 anatase [J]. Chinese Physics, 2004, 13 (12):2121-2125.

. Tang H, Berger H, Schmid P E, et al. Photoluminescenece in TiO2 anatase single crystals [J]. Solid State Communication, 1993, 87 (9):847-850.

. Mo S D, Ching W Y. Electronic and optical properties of three phases of titanium dioxide:rutile, anatase, and brookite [J]. Phys. Rev. B, 1995, 51 (19):13023-13032.

. Gonzalez R J, Zallen R. Infrared reflectivity and lattice fundamentals in anatase TiO2 [J]. Phys. Rev. B, 1997, 55 (11):7014-7017.

. Wemple S H. Optical oscillator strengths and excitation energies in solids, liquids, and molecules [J]. J. Chem. Phys., 1977, 67 (5):2151-2168.

. Hosaka N, Sekiya K, Satoko C, et al. Optical properties of single-crystal anatase TiO2 [J]. J. Phys. Soc. Jpn., 1997, 66 (3):877-880.

. Cangiani G. Ab-initio Study of the Properties of TiO2 Rutile and Anatase Polytypes . Switzerland: Institut de théories des phénoménes physiques, Ecole polytechnique fédéralede lausanne, 2003.

. Jellison G E, Jr. Boatner L A, Budai J D, et al. Spectroscopic ellipsometry of thin film and bulk anatase (TiO2) [J]. J. Appl. Phys., 2003, 93 (12):9537-9541.

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Related Institution

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Calculations of Optical Properties in Anatase TiO2

DOI：

摘要

Abstract

关键词

Keywords

references

Calculations of Optical Properties in Anatase TiO₂