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First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O8 under pressure

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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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Data available on request from the authors.

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Funding

This work was supported by the Sichuan Science and Technology Development Project (Grant No. 2021ZYD0027), the Original Scientific Research Instrument and Equipment Development Project of Southwest Jiaotong University (Grant No. XJ2021KJZK055), the Fundamental Research Funds for the Central Universities (Grant No. 2682020ZT102), and the 21th Key Laboratory Open Project of Southwest Jiaotong University (Grant No. ZD2022130093).

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Authors and Affiliations

  1. Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan, 610031, People’s Republic of China

    Shi-Yuan Bao, Dan Hong, Yi-Chen Lu, Qi-Jun Liu & Jian-Qiong Zhang

  2. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, People’s Republic of China

    Zheng-Tang Liu

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  1. Shi-Yuan Bao
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  2. Dan Hong
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  3. Yi-Chen Lu
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  4. Qi-Jun Liu
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Contributions

Shi-Yuan Bao: conceptualization, data curation, formal analysis, investigation, methodology, writing — original draft.

Dan Hong: conceptualization, resources, supervision, writing — review and editing.

Yi-Chen Lu: formal analysis, methodology, writing — review and editing.

Qi-Jun Liu: investigation, methodology, writing — review and editing.

Zheng-Tang Liu: methodology, software, writing — review and editing.

Jian-Qiong Zhang: conceptualization, investigation, methodology, writing — review and editing.

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Correspondence to Shi-Yuan Bao or Jian-Qiong Zhang.

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Bao, SY., Hong, D., Lu, YC. et al. First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O8 under pressure. J Mol Model 28, 360 (2022). https://doi.org/10.1007/s00894-022-05352-z

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  • DOI: https://doi.org/10.1007/s00894-022-05352-z

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