Pressure-induced structural and valence transition in AgO

doi:10.1039/c6cp02627c

HFCAS OpenIR > 中科院固体物理研究所

	Pressure-induced structural and valence transition in AgO
	Hou, Chunju 1,2; Botana, Jorge 2,3; Zhang, Xu 4; Wang, Xianlong5 ; Miao, Maosheng 2,3
	2016-06-14
发表期刊	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1039/c6cp02627c
关键词[WOS]	AUGMENTED-WAVE METHOD ; ELECTRONIC-STRUCTURE ; METAL-INSULATOR ; RNIO3 ; DIFFRACTION ; PEROVSKITES
收录类别	SCI
语种	英语
项目资助者	National Science Foundation of China (NSAF)(U1230202) ; National Science Foundation of China (NSAF)(U1230202) ; National Science Foundation of China (NSAF)(U1230202) ; National Science Foundation of China (NSAF)(U1230202) ; Special Fund for Theoretical Physics of the National Natural Science Foundation of China(11547026) ; Special Fund for Theoretical Physics of the National Natural Science Foundation of China(11547026) ; Special Fund for Theoretical Physics of the National Natural Science Foundation of China(11547026) ; Special Fund for Theoretical Physics of the National Natural Science Foundation of China(11547026)
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000378273500065
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/22459
专题	中科院固体物理研究所
作者单位	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
推荐引用方式 GB/T 7714	Hou, Chunju,Botana, Jorge,Zhang, Xu,et al. Pressure-induced structural and valence transition in AgO[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(22):15322-15326.
APA	Hou, Chunju,Botana, Jorge,Zhang, Xu,Wang, Xianlong,&Miao, Maosheng.(2016).Pressure-induced structural and valence transition in AgO.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(22),15322-15326.
MLA	Hou, Chunju,et al."Pressure-induced structural and valence transition in AgO".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.22(2016):15322-15326.

条目包含的文件		下载所有文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Pressure-induced str（2214KB）	期刊论文	作者接受稿	开放获取	CC BY-NC-SA	浏览下载