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Structure transformation and electronic properties of m-aminobenzoic acid under different pressures

Author

Listed:
  • Xu Guo

    (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)

  • Xiang Bian

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

Abstract

In this paper, the structural, electronic and optical absorption properties of m-aminobenzoic acid crystals (hereinafter referred to as m-amino) in the pressure range of 0–300GPa are calculated by density functional theory (DFT). The changing trend of the lattice constant of m-amino under different pressures is analyzed. We find that the crystal undergoes complex transformation. Furthermore, it can be seen that the structure of m-amino along the b-axis is stiffer than that along the a-axis and c-axis, suggesting that the crystal has anisotropic compressibility. Through the analysis of the band gap and density of states of m-amino, it is found that the electronic properties of m-amino are transformed from semiconductor phase to metal phase at 100GPa, then jump into the semiconductor phase and maintain the metal phase again in the pressure range of 150–250GPa. Repeated phase transitions indicate that the structure of m-amino becomes more unstable as the pressure increases. Besides, from the absorption spectra, the optical activity of m-amino is relatively high with the increase of pressure, and two obvious structural transitions are observed at 70 and 270GPa, respectively.

Suggested Citation

  • Xu Guo & Limin Chen & Xiang Bian & Chunsheng Liu & Qiyun Xie, 2022. "Structure transformation and electronic properties of m-aminobenzoic acid under different pressures," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 33(09), pages 1-11, September.
    • Handle: RePEc:wsi:ijmpcx:v:33:y:2022:i:09:n:s0129183122501236
    DOI: 10.1142/S0129183122501236
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