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First-Principles Investigations on Structure Stability, Electronic and Optical Characterization of Hg(IO3)2 under Pressure

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

We investigate the structural, electronic, and optical properties of Hg(IO3)2 under pressure within density-function theory. The crystal structure is fully relaxed, and the structural parameters are found to be well consistent with the experimental data. First-principles calculation provides considerable insight into the relationship between electronic structure and optical properties. The electronic band structure shows that the valence band maximum (VBM) and conduction band minimum (CBM) of monoclinic Hg(IO3)2 are mainly contributed by I 5p states with some Hg 5d and Hg 6s states, while the p-orbital contributions of O atom and Hg atom are very weak. Furthermore, the absorption, reflectivity, refractive index and extinction coefficient have been calculated using the imaginary part of the dielectric function. According to our work, we found that the optical properties of Hg(IO3)2 undergo a red shift with increasing pressure.

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ACKNOWLEDGMENTS

Parts of the calculations were performed at the Center for Computational Science of CASHIPS, the ScGrid of Supercomputing Center, and the Computer Network Information Center of the Chinese Academy of Sciences.

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  1. Jiangxi University of Technology, 330098, Nanchang, China

    B. Y. Li & M. Wang

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  1. B. Y. Li
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Li, B.Y., Wang, M. First-Principles Investigations on Structure Stability, Electronic and Optical Characterization of Hg(IO3)2 under Pressure. Russ. J. Phys. Chem. B 17, 878–885 (2023). https://doi.org/10.1134/S1990793123040103

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