High-pressure phase transitions of Cu2O

被引：2

作者：

Feng, Weijian ^{[1
]}

Ren, Wanbin ^{[1
]}

Yu, Jing ^{[1
]}

Zhang, Lei ^{[1
]}

Shi, Yingguo ^{[1
]}

Tian, Fubo ^{[2
]}

机构：

[1] Liaoning Shihua Univ, Sch Sci, Liaoning 113001, Fushun, Peoples R China

[2] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Jilin, Peoples R China

来源：

SOLID STATE SCIENCES | 2017年 / 74卷

基金：

中国国家自然科学基金;

关键词：

Cu2O; High pressure; First-principle; Phase transition; X-RAY; AG2O; CUPRITE; MODES;

D O I：

10.1016/j.solidstatesciences.2017.09.011

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In the present study, we extensively explored the crystal structures of Cu2O on increasing the pressure from 0 GPa to 24 GPa using the first-principles density functional calculations. A series of pressure-induced structure phase transitions of Cu2O are examined. The calculated results show that the phase transitions (Pn-3m phase -> R-3m phase -> P-3m1 phase) occur at 5 GPa and 12 GPa, respectively. The P-3m1 phase is found to be the metallic phase via band-gap closure under high pressure. (C) 2017 Elsevier Masson SAS. All rights reserved.

引用

页码：70 / 73

页数：4

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