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First-principles study of electric field effects on the structure, decomposition mechanism, and stability of crystalline lead styphnate

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Abstract

The electric field effects on the structure, decomposition mechanism, and stability of crystalline lead styphnate have been studied using density functional theory. The results indicate that the influence of external electric field on the crystal structure is anisotropic. The electric field effects on the distance of the Pb–O ionic interactions are stronger than those on the covalent interactions. However, the changes of most structural parameters are not monotonically dependent on the increased electric field. This reveals that lead styphnate can undergo a phase transition upon the external electric field. When the applied field is increased to 0.003 a.u., the effective band gap and total density of states vary evidently. And the Franz-Keldysh effect yields larger influence on the band gap than the structural change induced by external electric field. Furthermore, lead styphnate has different initial decomposition reactions in the presence and absence of the electric field. Finally, we find that its sensitivity becomes more and more sensitive with the increasing electric field.

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Acknowledgments

This work was supported by the National “973”project, the Natural Science Foundation of Chongqing (Grant No. cstc2011jjA50013), the Scientific and Technological Research Program of Chongqing Municipal Education Commission (Grant No. KJ111310), and the State Key Laboratory of Explosion Science and Technology (Grant No. ZDKT08-01, Grant No. YBKT10-03).

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Authors and Affiliations

  1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, China

    Zhimin Li, Tonglai Zhang, Jianguo Zhang & Li Yang

  2. College of Materials Science and Engineering, Chongqing University, Chongqing, 400030, China

    Huisheng Huang & Shengtao Zhang

  3. The Key Laboratory of Inorganic Special Functional Materials, College of Chemistry and Chemical Engineering, Yangtze Normal University, Chongqing, 408100, China

    Huisheng Huang

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  1. Zhimin Li
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  2. Huisheng Huang
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  3. Tonglai Zhang
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  4. Shengtao Zhang
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  5. Jianguo Zhang
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  6. Li Yang
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Correspondence to Huisheng Huang or Tonglai Zhang.

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Li, Z., Huang, H., Zhang, T. et al. First-principles study of electric field effects on the structure, decomposition mechanism, and stability of crystalline lead styphnate. J Mol Model 20, 2072 (2014). https://doi.org/10.1007/s00894-014-2072-4

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  • DOI: https://doi.org/10.1007/s00894-014-2072-4

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