Pressure-induced structural and valence transition in AgO

被引：3

作者：

Hou, Chunju ^{[1
,2
]}

Botana, Jorge ^{[2
,3
]}

Zhang, Xu ^{[4
]}

Wang, Xianlong ^{[5
]}

Miao, Maosheng ^{[2
,3
]}

机构：

[1] JiangXi Univ Sci & Technol, Sch Sci, Ganzhou 341000, Peoples R China

[2] Beijing Computat Sci Res Ctr, Beijing 100094, Peoples R China

[3] Calif State Univ Northridge, Dept Chem & Biochem, Northridge, CA 91330 USA

[4] Jiangxi Univ Sci & Technol, Sch Mat Sci & Engn, Ganzhou 341000, Peoples R China

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

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 22期

基金：

美国国家科学基金会; 中国国家自然科学基金;

关键词：

CHARGE DISPROPORTIONATION; ELECTRONIC-STRUCTURE; METAL-INSULATOR; RNIO3; R; PEROVSKITES; EVOLUTION;

D O I：

10.1039/c6cp02627c

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：

The pressure-induced evolution of AgO crystal structures and the oxygen environment of Ag atoms were investigated by means of density functional theory with a hybrid functional and a structure prediction method. Under ambient conditions, AgO has two nonequivalent Ag1 and Ag2 sites that adopt linear and square planar oxygen environment configuration, respectively, corresponding to Ag mixed-valence states. The results show that both the coordination environment and the valence state of the Ag1 site are sensitive to pressure and will gradually approach those of the Ag2 site as it increases. The band gap also decreases significantly and at 75 GPa AgO experiences a pressure-induced semiconductor-to-metal transition. At similar to 77 GPa, there is a structural transition from monoclinic (P2(1)/c) to trigonal (R (3) over barm), accompanied by a valence state transition from the mixed-valence state to a single-valence state.

引用

页码：15322 / 15326

页数：5

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