First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O8
Shi-Yuan Bao1, Dan Hong2, Yi-Chen Lu2
1Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan, 610031, People's Republic of China. bsy199820@163.com.
Abstract:
The vibrational, mechanical, electronic, and optical properties of the ε-O8 phase in the pressure range of 11.4-70 GPa were studied by the first-principle calculation method. The phonon dispersion curves have a tiny virtual frequency at 60 GPa, which indicates that ε-O8 is dynamically unstable at 60 GPa. However, the 3-BM EOS demonstrates that the unit cell is stable up to 70 GPa. It has been shown that ε-O8 remains ductile within the whole applied pressure range. Concurrently, we calculated the variation of the band gap of ε-O8 in the pressure range of 11.4-70 GPa. The results show that the band gap of ε-O8 decreases with increasing pressure. Notably, the band gap disappears within the range of 50-60 GPa, which reveals that the metallic phase transition occurs within this pressure range.
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