The crystal structure and characteristics of chlorine trifluoride under high-pressure

被引：0

作者：

Xing, Shiyu ^{[1
]}

Wang, Xuying ^{[1
]}

Wang, Tao ^{[1
]}

Yan, Yan ^{[2
]}

Sun, Yong ^{[1
]}

Li, Peifang ^{[1
]}

机构：

[1] Inner Mongolia Minzu Univ, Coll Phys & Elect Informat, Extreme Condit Phys Res Team, Tongliao 028043, Peoples R China

[2] Changchun Univ, Sch Sci, Changchun 130022, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 857卷

基金：

中国国家自然科学基金;

关键词：

CALYPSO method; High pressure; Chlorine trifluoride; Crystal structure; EXCHANGE;

D O I：

10.1016/j.cplett.2024.141689

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：

In the article, the first-principles and particle swarm optimization methods are used to predict the high-pressure structure of ClF3 with the space groups P1 (phase I), P21/c (phase II), P 1 (phase III), and Imma (phase IV). Shows transition sequence. Calculates phonons and elastic constants. Finds ClF3 becomes metallic at 297 GPa. Phases II and IV meet stability criteria. All but phase I are dynamically stable.

引用

页数：7

共 31 条

[1] ANTIPIN MY, 1989, ZH NEORG KHIM+, V34, P819
[2] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS
BECKE, AD
EDGECOMBE, KE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) : 5397 - 5403
[3] FINITE ELASTIC STRAIN OF CUBIC CRYSTALS
BIRCH, F
[J]. PHYSICAL REVIEW, 1947, 71 (11): : 809 - 824
[4] PROJECTOR AUGMENTED-WAVE METHOD
BLOCHL, PE
[J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
[5] THE STRUCTURES OF THE INTERHALOGEN COMPOUNDS .1. CHLORINE TRIFLUORIDE AT -120-DEGREES-C
BURBANK, RD
BENSEY, FN
[J]. JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (04) : 602 - 608
[6] Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional
Ernzerhof, M
Scuseria, GE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (11) : 5029 - 5036
[7] High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO4
Errandonea, Daniel
Munoz, Alfonso
Rodriguez-Hernandez, Placida
Gomis, Oscar
Achary, S. Nagabhusan
Popescu, Catalin
Patwe, Sadeque J.
Tyagi, Avesh K.
[J]. INORGANIC CHEMISTRY, 2016, 55 (10) : 4958 - 4969
[8] Ab-initio simulations of materials using VASP:: Density-functional theory and beyond
Hafner, Juergen
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29 (13) : 2044 - 2078
[9] First-principles calculations of the bulk modulus of diamond
Hebbache, M
[J]. SOLID STATE COMMUNICATIONS, 1999, 110 (10) : 559 - 564
[10] Density functional theory of electronic structure
Kohn, W
Becke, AD
Parr, RG
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) : 12974 - 12980

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