QQ客服 官方微博 反馈留言

	Pressure-induced structural and valence transition in AgO
	Hou, Chunju1,2; Botana, Jorge2,3; Zhang, Xu4; Wang, Xianlong5; Miao, Maosheng2,3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016-06-14
卷号	18期号:22页码:15322-15326
DOI	10.1039/c6cp02627c
文献子类	Article
英文摘要	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.
WOS关键词	AUGMENTED-WAVE METHOD ; ELECTRONIC-STRUCTURE ; METAL-INSULATOR ; RNIO3 ; DIFFRACTION ; PEROVSKITES
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000378273500065
资助机构	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) ; 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)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/22459]
专题	合肥物质科学研究院_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.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。