Optical properties of anatase and rutile TiO2 studied by GGA+U

doi:10.1088/1674-1056/26/8/087101

Abstract

The optical properties of thermally annealed TiO₂ samples depend on their preparation process, and the TiO₂ thin films usually exist in the form of anatase or rutile or a mixture of the two phases. The electronic structures and optical properties of anatase and rutile TiO₂ are calculated by means of a first-principles generalized gradient approximation (GGA) +U approach. By introducing the Coulomb interactions on 3d orbitals of Ti atom (U^d) and 2p orbitals of O atom (U^p), we can reproduce the experimental values of the band gap. The optical properties of anatase and rutile TiO₂ are obtained by means of the GGA+U method, and the results are in good agreement with experiments and other theoretical data. Further, we present the comparison of the electronic structure, birefringence, and anisotropy between the two phases of TiO₂. Finally, the adaptability of the GGA+U approach has been discussed.

Keywords: TiO₂ first-principles GGA+U electronic structure optical properties

Received: 01 November 2016
Revised: 02 May 2017
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	78.20.Fm	(Birefringence)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11672087, 11272107, and 11402252).

Corresponding Authors: Jinping Li
E-mail: lijinping@hit.edu.cn

About author: 0.1088/1674-1056/26/8/

Cite this article:

Jinping Li(李金平), Songhe Meng(孟松鹤), Liyuan Qin(秦丽媛), Hantao Lu(陆汉涛) Optical properties of anatase and rutile TiO₂ studied by GGA+U 2017 Chin. Phys. B 26 087101

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Optical properties of anatase and rutile TiO₂ studied by GGA+U