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First-principles study of 6-Amino crystal under high pressure

Author

Listed:
  • Chao Zhang

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

  • Limin Chen

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

  • Jianbing Luo

    (��The 14th Research Institute of China Electronics, Technology Group Corporation, Nanjing, P. R. China)

  • Chunsheng Liu

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

  • Qiyun Xie

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

  • Chao Wei

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

  • Zhicheng Gong

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

Abstract

In this paper, density functional theory (DFT) is used to study the structure, electron and absorption properties of 6-Amino crystal in the pressure range of 0–300GPa. The variations of the lattice constants, bond lengths and bond angles show that they undergo complex transformations under different pressures. More narrowly, the covalent bonds of the benzene ring and the uracil ring in the planar intramolecular structure are broken, and then the new covalent bonds between the adjacent intermolecular structure are reshaped at about 80, 100 and 160GPa. The analysis results of band gap and DOS of 6-Amino indicate that the electronic properties of 6-Amino repeatedly transform from the semiconductor system into the metal phase at 80, 180 and 260GPa. The absorption spectra show two important structural changes at 100 and 180GPa, and present the high optical activity with the change of pressure.

Suggested Citation

  • Chao Zhang & Limin Chen & Jianbing Luo & Chunsheng Liu & Qiyun Xie & Chao Wei & Zhicheng Gong, 2023. "First-principles study of 6-Amino crystal under high pressure," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 34(06), pages 1-11, June.
    • Handle: RePEc:wsi:ijmpcx:v:34:y:2023:i:06:n:s0129183123500778
    DOI: 10.1142/S0129183123500778
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