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

Jinping Li; Songhe Meng; Liyuan Qin; Hantao Lu

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

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

Jinping Li^*
, Songhe Meng
, Liyuan Qin
, Hantao Lu

^*Corresponding author for this work

School of Astronautics

Kyoto University
Harbin Institute of Technology
Lanzhou University

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

The optical properties of the rmally annealed TiO₂ samples dependon the irpreparation process, and the TiO₂ thinfilms 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 (Ud) and 2p orbitals of O atom (Up), 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.

Original language	English
Article number	087101
Journal	Chinese Physics B
Volume	26
Issue number	8
DOIs	https://doi.org/10.1088/1674-1056/26/8/087101
State	Published - Aug 2017

Keywords

GGA+U
TiO
electronic structure
first-principles
optical properties

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10.1088/1674-1056/26/8/087101

Cite this

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title = "Optical properties of anatase and rutile TiO2 studied by GGA + U",

abstract = "The optical properties of the rmally annealed TiO2 samples dependon the irpreparation process, and the TiO2 thinfilms 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 (Ud) and 2p orbitals of O atom (Up), 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 = "GGA+U, TiO, electronic structure, first-principles, optical properties",

author = "Jinping Li and Songhe Meng and Liyuan Qin and Hantao Lu",

note = "Publisher Copyright: {\textcopyright} 2017 Chinese Physical Society and IOP Publishing Ltd.",

year = "2017",

month = aug,

doi = "10.1088/1674-1056/26/8/087101",

language = "英语",

volume = "26",

journal = "Chinese Physics B",

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T1 - Optical properties of anatase and rutile TiO2 studied by GGA + U

AU - Li, Jinping

AU - Meng, Songhe

AU - Qin, Liyuan

AU - Lu, Hantao

PY - 2017/8

Y1 - 2017/8

N2 - The optical properties of the rmally annealed TiO2 samples dependon the irpreparation process, and the TiO2 thinfilms 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 (Ud) and 2p orbitals of O atom (Up), 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.

AB - The optical properties of the rmally annealed TiO2 samples dependon the irpreparation process, and the TiO2 thinfilms 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 (Ud) and 2p orbitals of O atom (Up), 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.

KW - GGA+U

KW - TiO

KW - electronic structure

KW - first-principles

KW - optical properties

UR - https://www.scopus.com/pages/publications/85027398775

U2 - 10.1088/1674-1056/26/8/087101

DO - 10.1088/1674-1056/26/8/087101

M3 - 文章

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SN - 1674-1056

VL - 26

JO - Chinese Physics B

JF - Chinese Physics B

IS - 8

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ER -

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

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Keywords

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