Pressure-induced structural phase transition in wide-gap molecular solid CF4

被引：2

作者：

Zhang, J. ^{[1
,2
]}

Li, Y. L. ^{[3
]}

Lin, H. ^{[1
,2
]}

Zeng, Z. ^{[1
,2
]}

机构：

[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

[2] Chinese Acad Sci, Grad Sch, Hefei 230031, Peoples R China

[3] Xuzhou Normal Univ, Dept Phys, Xuzhou 221116, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 512卷 / 4-6期

关键词：

CARBON TETRAFLUORIDE; SPECTROSCOPY; SILANE;

D O I：

10.1016/j.cplett.2011.07.053

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Properties of materials are rather interesting under pressure, and much attention has been paid to structural transition induced by pressure. Here the high-pressure behavior of CF4 has been investigated between 0 and 150 GPa using the first-principles methods. Two structures with C2/c and P2(1)/c symmetries are stable at 0-4.8 and 4.8-22.1 GPa. The lattice parameters agree with the experimental results. Besides, another low-enthalpy structure with space group I (4) over bar 2m is favored above 108.3 GPa. Phonon calculations also confirm its dynamical stability. This new high pressure phase of CF4 may therefore stimulate the experimental work. The electronic structures indicate that CF4 is a molecular solid under very high pressure. (C) 2011 Elsevier B.V. All rights reserved.

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页码：223 / 226

页数：4

相关论文

共 22 条

[1] Hydrogen dominant metallic alloys: High temperature superconductors? [J].

Ashcroft, NW .

PHYSICAL REVIEW LETTERS, 2004, 92 (18) :187002-1

[2] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[3] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[4] Pressure-induced metallization of silane [J].

Chen, Xiao-Jia ;

Struzhkin, Viktor V. ;

Song, Yang ;

Goncharov, Alexander F. ;

Ahart, Muhtar ;

Liu, Zhenxian ;

Mao, Ho-kwang ;

Hemley, Russell J. .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2008, 105 (01) :20-23

[5] Superconducting behavior in compressed solid SiH4 with a layered structure [J].

Chen, Xiao-Jia ;

Wang, Jiang-Long ;

Struzhkin, Viktor V. ;

Mao, Ho-kwang ;

Hemley, Russell J. ;

Lin, Hai-Qing .

PHYSICAL REVIEW LETTERS, 2008, 101 (07)

[6] Crystal structure of SiH4 at high pressure [J].

Degtyareva, Olga ;

Martinez Canales, Miguel ;

Bergara, Aitor ;

Chen, Xiao-Jia ;

Song, Yang ;

Struzhkin, Viktor V. ;

Mao, Ho-kwang ;

Hemley, Russell J. .

PHYSICAL REVIEW B, 2007, 76 (06)

[7] Phase transitions of carbon tetra-fluoride using Raman spectroscopy and molecular dynamics simulations [J].

El-Sheikh, S. M. ;

Barakat, K. ;

Salem, N. M. ;

Ulivi, L. .

HIGH PRESSURE RESEARCH, 2006, 26 (04) :383-386

[8] Superconductivity in hydrogen dominant materials: Silane [J].

Eremets, M. I. ;

Trojan, I. A. ;

Medvedev, S. A. ;

Tse, J. S. ;

Yao, Y. .

SCIENCE, 2008, 319 (5869) :1506-1509

[9] Structures and potential superconductivity in SiH4 at high pressure:: En route to "metallic hydrogen" -: art. no. 017006 [J].

Feng, J ;

Grochala, W ;

Jaron, T ;

Hoffmann, R ;

Bergara, A ;

Ashcroft, NW .

PHYSICAL REVIEW LETTERS, 2006, 96 (01)

[10] Structure of the high-temperature phase of tetrafluoromethane CF4 [J].

Klimenko, N. A. ;

Gal'tsov, N. N. ;

Prokhvatilov, A. I. .

LOW TEMPERATURE PHYSICS, 2008, 34 (11) :960-965