4.6 Article

The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 24, Issue 7, Pages 4462-4474

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp04421d

Keywords

-

Funding

  1. National Natural Science Foundation of China [12072299, 11902276]
  2. National Key Laboratory for Shock Wave and Detonation Physics of China [JCKYS2019212007]
  3. Fundamental Research Funds for the Central Universities [2682020ZT102, 2682021CX075]

Ask authors/readers for more resources

This study investigated the structural, electronic, and vibrational properties of solid carbon dioxide at high pressure using first-principles calculations. The results show good agreement with experimental values, including phase diagrams and vibrational spectra.
The structural, electronic and vibrational properties of solid carbon dioxide phases (I, II, III, and IV) under high pressure are studied using first-principles calculations. The calculated structural parameters are in good agreement with the experimental values. The third-order Birch-Murnaghan equation of state is fitted, and the corresponding parameters are obtained. We obtained the phase boundary points of each phase and plotted the phase diagram of solid carbon dioxide. The influence of pressure on the band structure and density of states is studied. The vibrational properties of the four phases of carbon dioxide were studied in detail, and the infrared and Raman spectra of the four phases were obtained. It can be seen from the calculated spectrum that the number and frequency of vibration peaks are in good agreement with the experimental values. And, we also analyze the influence of pressure on the frequency of vibration mode.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available