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Research Article | Open Access

Electronic structures and optical properties of monoclinic ZrO2 studied by first-principles local density approximation + U approach

Jinping LIa,c( )Songhe MENGaJiahong NIUaHantao LUb,c
Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, China
Center for Interdisciplinary Studies & Key Laboratory for Magnetism and Magnetic Materials of the MoE, Lanzhou University, Lanzhou 730000, China
Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto, 606-8502, Japan
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Abstract

The electronic structures and optical properties of the monoclinic ZrO2 (m-ZrO2) are investigated by means of first-principles local density approximation (LDA) + U approach. Without on-site Coulomb interactions, the band gap of m-ZrO2 is 3.60 eV, much lower than the experimental value (5.8 eV). By introducing the Coulomb interactions of 4d orbitals on Zr atom (Ud) and of 2p orbitals on O atom (Up), we can reproduce the experimental value of the band gap. The calculated dielectric function of m-ZrO2 exhibits a small shoulder at the edge of the band gap in its imaginary part, while in the tetragonal ZrO2 and cubic ZrO2 it is absent, which is consistent with the experimental observations. The origin of the shoulder is attributed to the difference of electronic structures near the edge of the valence and conduction bands.

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Journal of Advanced Ceramics
Pages 43-49
Cite this article:
LI J, MENG S, NIU J, et al. Electronic structures and optical properties of monoclinic ZrO2 studied by first-principles local density approximation + U approach. Journal of Advanced Ceramics, 2017, 6(1): 43-49. https://doi.org/10.1007/s40145-016-0216-y

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Received: 05 September 2016
Revised: 11 January 2018
Accepted: 12 April 2017
Published: 02 March 2017
© The author(s) 2016

Open Access The articles published in this journal are distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons. org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

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