First-Principles Calculations of Structures and Electronic Properties of Solid Pentaerythritol under Pressure |
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| Authors: | LU Lai-Yu WEI Dong-Qing CHEN Xiang-Rong JI Guang-Fu |
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| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai 200240Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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| Abstract: | Structures and electronic properties of the pentaerythritol (PE) crystal under volume compression up to 0.85V0 are studied by E-V fitting method using density functional theory (DFT). The compression dependences of the cell volumes, lattice constants, and molecular geometries of solid PE are presented and discussed. It is found that the solid PE presents anisotropy along a- and c-axes, and the c axis is the most compressible. Decreasing anisotropy ratio (c/a) with elevating compression suggests an enhancement of the vdW interaction with increasing compression. The C--C and C--H bonds are significantly reduced under compression, which may be related to the sensitivity. The solid PE has indirect band gap (X-G) in the range of the researched compression and the band gap is decreased with compression. |
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| Keywords: | 71 15 Mb 71 20 Rv 91 60 Gf 73 20 At |
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