Structural investigation of solid methane at high pressure

Juan Zhao; Wan Xiang Feng; Zhi Ming Liu; Yan Ming Ma; Zhi He; Tian Cui; Guang Tian Zou

doi:10.1088/0256-307X/27/6/066101

Structural investigation of solid methane at high pressure

Juan Zhao, Wan Xiang Feng, Zhi Ming Liu, Yan Ming Ma, Zhi He, Tian Cui^*, Guang Tian Zou

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

3 引用（Scopus）

摘要

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.

源语言	英语
文章编号	066101
期刊	Chinese Physics Letters
卷	27
期	6
DOI	https://doi.org/10.1088/0256-307X/27/6/066101
出版状态	已出版 - 2010
已对外发布	是

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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), 文章 066101. https://doi.org/10.1088/0256-307X/27/6/066101

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title = "Structural investigation of solid methane at high pressure",

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.",

author = "Juan Zhao and Feng, {Wan Xiang} and Liu, {Zhi Ming} and Ma, {Yan Ming} and Zhi He and Tian Cui and Zou, {Guang Tian}",

year = "2010",

doi = "10.1088/0256-307X/27/6/066101",

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journal = "Chinese Physics Letters",

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T1 - Structural investigation of solid methane at high pressure

AU - Zhao, Juan

AU - Feng, Wan Xiang

AU - Liu, Zhi Ming

AU - Ma, Yan Ming

AU - He, Zhi

AU - Cui, Tian

AU - Zou, Guang Tian

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

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U2 - 10.1088/0256-307X/27/6/066101

DO - 10.1088/0256-307X/27/6/066101

M3 - Article

AN - SCOPUS:77953867893

SN - 0256-307X

VL - 27

JO - Chinese Physics Letters

JF - Chinese Physics Letters

IS - 6

M1 - 066101

ER -

Structural investigation of solid methane at high pressure

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