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

Xu Guo, Limin Chen, Xiang Bian, Chunsheng Liu and Qiyun Xie
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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

International Journal of Modern Physics C (IJMPC), 2022, vol. 33, issue 09, 1-11

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.

Keywords: DFT; high pressure; structural transformation; electronic structure; absorption spectrum (search for similar items in EconPapers)
Date: 2022
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DOI: 10.1142/S0129183122501236

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