Abstract
High pressure studies of solid methane are performed using both classical simulated annealing and first-principles methods. A series of simulated annealing and geometry optimization reveal a monoclinic P21/b structure with the unit cell containing four methane molecules. The phonon dispersion curves and vibrational density of states indicate that this structure is stable in the pressure range 10-90 GPa. The electronic band structure and density of states show that this structure has not metalized until 90 GPa.
Original language | English |
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Article number | 066101 |
Journal | Chinese Physics Letters |
Volume | 27 |
Issue number | 6 |
DOIs | |
Publication status | Published - 2010 |
Externally published | Yes |
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Zhao, J., Feng, W. X., Liu, Z. M., Ma, Y. M., He, Z., Cui, T., & Zou, G. T. (2010). Structural investigation of solid methane at high pressure. Chinese Physics Letters, 27(6), Article 066101. https://doi.org/10.1088/0256-307X/27/6/066101