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Density function theory study of electronic, optical and thermodynamic properties of CaN2, SrN2 and BaN2

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Abstract

We put forward a first-principles density-functional theory about the impact of pressure on the structural and elastic properties of bulk CaN2, SrN2 and BaN2. The ground state properties of three alkaline earth diazenides were obtained, and these were in good agreement with previous experimental and theoretical data. By using the quasi-harmonic Debye model, the thermodynamic properties including the debye temperature Θ D, thermal expansion coefficient α, and grüneisen parameter γ are successfully obtained in the temperature range from 0 to 100 K and pressure range from 0 to 100 GPa, respectively. The optical properties including dielectric function ε(ϖ), absorption coefficient α(ϖ), reflectivity coefficient R(ϖ), and refractive index n(ϖ) are also calculated and analyzed.

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Acknowledgments

We acknowledge the support for the computational resources by the State Key Laboratory of Polymer Materials Engineering of China in Sichuan University.

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Authors and Affiliations

  1. College of Physics and Electronic Information, Huaibei Normal University, Huaibei, 235000, China

    Shitao Xu  (徐士涛) & Liqin Zhang  (张丽琴)

  2. College of Physical Science and Technology, Sichuan University, Chengdu, 610064, China

    Yan Cheng

Authors
  1. Shitao Xu  (徐士涛)
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  2. Liqin Zhang  (张丽琴)
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  3. Yan Cheng
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Corresponding author

Correspondence to Liqin Zhang  (张丽琴).

Additional information

Funded by the Natural Science Foundation of Education Committee of Anhui Province (No. KJ2016B003), the National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics (No.9140C671101110C6709), the Defense Industrial Technology Development Program of China (No. B1520110002), and the National Basic Research Program of China (No.2010CB731600)

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Xu, S., Zhang, L. & Cheng, Y. Density function theory study of electronic, optical and thermodynamic properties of CaN2, SrN2 and BaN2 . J. Wuhan Univ. Technol.-Mat. Sci. Edit. 32, 100–105 (2017). https://doi.org/10.1007/s11595-017-1566-1

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  • DOI: https://doi.org/10.1007/s11595-017-1566-1

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