| Structure and Metallicity of Phase V of Hydrogen | |
| Monserrat, Bartomeu1,2; Drummond, Neil D.3; Dalladay-Simpson, Philip4; Howie, Ross T.4; Rios, Pablo Lopez2,5; Gregoryanz, Eugene4,6,7,8; Pickard, Chris J.9,10; Needs, Richard J.2 | |
| 刊名 | PHYSICAL REVIEW LETTERS
 |
| 2018-06-18 | |
| 卷号 | 120期号:25页码:7 |
| ISSN号 | 0031-9007 |
| DOI | 10.1103/PhysRevLett.120.255701 |
| 通讯作者 | Monserrat, Bartomeu(bm418@cam.ac.uk) |
| 英文摘要 | A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Because of the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of pressure show decreasing Raman activity and darkening of the sample, which suggests band gap closure and impending molecular dissociation, but no definite conclusions could be reached. Furthermore, the available data are insufficient to determine the structure of phase V, which remains unknown. Introducing saddle-point ab initio random structure searching, we find several new structural candidates of hydrogen which could describe the observed properties of phase V. We investigate hydrogen metallization in the proposed candidate structures, and demonstrate that smaller band gaps are associated with longer bond lengths. We conclude that phase V is a stepping stone towards metallization. |
| 资助项目 | Winton Programme for the Physics of Sustainability ; Robinson College, Cambridge ; Cambridge Philosophical Society ; Engineering and Physical Sciences Research Council (EPSRC) of the United Kingdom[EP/J003999/1] ; Engineering and Physical Sciences Research Council (EPSRC) of the United Kingdom[EP/P034616/1] ; Royal Society ; EPSRC[EP/P022596/1] ; Office of Science of the US Department of Energy[DE-AC05-00OR22725] |
| WOS关键词 | CRYSTAL-STRUCTURE PREDICTION ; SOLID MOLECULAR-HYDROGEN ; PATH CENTROID DENSITY ; SELF-CONSISTENT-FIELD ; 1ST PRINCIPLES ; WAVE-FUNCTIONS ; APPROXIMATION ; METALLIZATION ; FORMULATION ; TRANSITION |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| 出版者 | AMER PHYSICAL SOC |
| WOS记录号 | WOS:000435446800004 |
| 资助机构 | Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Winton Programme for the Physics of Sustainability ; Robinson College, Cambridge ; Robinson College, Cambridge ; Robinson College, Cambridge ; Robinson College, Cambridge ; Robinson College, Cambridge ; 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| 内容类型 | 期刊论文 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/38237]  |
| 专题 | 合肥物质科学研究院_中科院固体物理研究所 |
| 通讯作者 | Monserrat, Bartomeu |
| 作者单位 | 1.Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA 2.Univ Cambridge, Cavendish Lab, TCM Grp, JJ Thomson Ave, Cambridge CB3 0HE, England 3.Univ Lancaster, Dept Phys, Lancaster LA1 4YB, England 4.Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China 5.Max Planck Inst Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany 6.Univ Edinburgh, Ctr Sci Extreme Condit, Edinburgh EH9 3JZ, Midlothian, Scotland 7.Univ Edinburgh, Sch Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland 8.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China 9.Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England 10.Tohoku Univ, Adv Inst Mat Res, Aoba Ku, 2-1-1 Katahira, Sendai, Miyagi 9808577, Japan |
| 推荐引用方式 GB/T 7714 | Monserrat, Bartomeu,Drummond, Neil D.,Dalladay-Simpson, Philip,et al. Structure and Metallicity of Phase V of Hydrogen[J]. PHYSICAL REVIEW LETTERS,2018,120(25):7. |
| APA | Monserrat, Bartomeu.,Drummond, Neil D..,Dalladay-Simpson, Philip.,Howie, Ross T..,Rios, Pablo Lopez.,...&Needs, Richard J..(2018).Structure and Metallicity of Phase V of Hydrogen.PHYSICAL REVIEW LETTERS,120(25),7. |
| MLA | Monserrat, Bartomeu,et al."Structure and Metallicity of Phase V of Hydrogen".PHYSICAL REVIEW LETTERS 120.25(2018):7. |
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