Pressure-induced structural and valence transition in AgO
文献类型：期刊论文
| 作者 | Hou, Chunju1,2; Botana, Jorge2,3; Zhang, Xu4; Wang, Xianlong5 ; Miao, Maosheng2,3
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| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 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) |
| 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. |
入库方式： OAI收割
来源：合肥物质科学研究院
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