DFT study of the structural and electronic properties of crystalline 2-benzylidene-1-indanone under different hydrostatic pressures

Ying Guo, Yongcun Ding (), Qingqing Liu () and Xiangqiang Zhao ()
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Ying Guo: Jiangsu Collaborative, Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Yongcun Ding: Jiangsu Collaborative, Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Qingqing Liu: Jiangsu Collaborative, Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Xiangqiang Zhao: Jiangsu Collaborative, Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China

International Journal of Modern Physics C (IJMPC), 2017, vol. 28, issue 06, 1-18

Abstract: In this work, we use density functional theory (DFT) calculations to study the structural, electronic and absorption properties of crystalline 2-benzylidene-1-indanone (signed as 2-BI) in the pressure range of 0–300GPa. The detailed analysis of the variation tendencies of the lattice constants, bond lengths and bond angles with increasing pressures shows that there occur several transformations in 2-BI under different pressures. In addition, it can be see that the a- and c-axis are much stiffer than the b-axis in the structure of 2-BI, suggesting the crystal is anisotropic. Then, the analysis of the band gap and DOS (PDOS) of 2-BI indicate that its electronic character has changed at 120GPa into metal phase, but then transfer into excellent insulator at 230GPa. Moreover, the relatively high optical activity with the increasing pressure of 2-BI is seen from the absorption spectra, and three obvious structural transformations are also observed at 60, 120 and 250GPa, respectively.

Keywords: DFT; high-pressure; structural transformation; electronic structure; absorption spectra (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1142/S0129183117500723

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