Chin. J. Semicond. > 2007, Volume 28 > Issue 10 > 1555-1561

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First-Principles Calculation of Electronic Structure and Optical Properties of Anatase TiO2

Zhao Zongyan, Liu Qingju, Zhu Zhongqi and Zhang Jin

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Abstract: A first-principle calculation using the plane-wave ultrasoft pseudopotential method is performed to investigate the electronic structure and optical properties of anatase TiO2 in detail,and their relationship is theoretically analyzed.The dielectric function and complex refractive,reflectivity,and absorption coefficients of anatase TiO2 dominated by electron interband transitions are analyzed in terms of the precisely calculated band structure and density of states.The theoretical results agree well with the experimental data and show significant optical anisotropy in the polarization direction of E∥c and E⊥c,offering a theoretical basis for the application of anatase TiO2.

Key words: anatase TiO2electronic structureoptical propertiesfirst-principles

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    Received: 18 August 2015 Revised: 05 June 2007 Online: Published: 01 October 2007

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      Zhao Zongyan, Liu Qingju, Zhu Zhongqi, Zhang Jin. First-Principles Calculation of Electronic Structure and Optical Properties of Anatase TiO2[J]. Journal of Semiconductors, 2007, In Press. Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J. First-Principles Calculation of Electronic Structure and Optical Properties of Anatase TiO2[J]. Chin. J. Semicond., 2007, 28(10): 1555.Export: BibTex EndNote
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      Zhao Zongyan, Liu Qingju, Zhu Zhongqi, Zhang Jin. First-Principles Calculation of Electronic Structure and Optical Properties of Anatase TiO2[J]. Journal of Semiconductors, 2007, In Press.

      Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J. First-Principles Calculation of Electronic Structure and Optical Properties of Anatase TiO2[J]. Chin. J. Semicond., 2007, 28(10): 1555.
      Export: BibTex EndNote

      First-Principles Calculation of Electronic Structure and Optical Properties of Anatase TiO2

      • Received Date: 2015-08-18
      • Accepted Date: 2007-03-19
      • Revised Date: 2007-06-05
      • Published Date: 2007-09-26

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