| Pressure-induced behavior of the hydrogen-dominant compound SiH4(H-2)(2) from first-principles calculations | |
| Chen, Xing-Qiu1; Wang, Shibing2,3; Mao, Wendy L.3,4,5; Fu, C. L.6 | |
| Corresponding Author | Chen, Xing-Qiu() |
| 2010-09-21 | |
| Source Publication | PHYSICAL REVIEW B
 |
| ISSN | 1098-0121 |
| Volume | 82Issue:10Pages:5 |
| Abstract | The structural and electronic properties of the high-pressure molecular compound SiH4(H-2)(2) have been calculated using density- functional theory. We identify the molecular hydrogen positions within the face-centered cubic unit cell and further find that pressure-induced intermolecular interaction between SiH4 and H-2 units plays an important role in stabilizing this new compound. The electronic structure is characterized by a wide band gap of 6.1 eV at 6.8 GPa, which closes with pressure and finally becomes metallic at 200 GPa due to electronic band overlap accompanied by a structure change. These findings have potential implications for understanding metallization and superconductivity in H-2. |
| Funding Organization | Chinese Academy of Science ; U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division ; U.S. Department of Energy through the Stanford Institute for Materials and Energy Science |
| DOI | 10.1103/PhysRevB.82.104115 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Chinese Academy of Science ; U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division ; U.S. Department of Energy through the Stanford Institute for Materials and Energy Science[DE-AC02-76SF00515] |
| WOS Research Area | Physics |
| WOS Subject | Physics, Condensed Matter |
| WOS ID | WOS:000282007200002 |
| Publisher | AMER PHYSICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/103196 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Chen, Xing-Qiu |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA 3.SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA 4.Stanford Univ, Dept Geol & Environm Sci, Stanford, CA 94305 USA 5.SLAC Natl Accelerator Lab, Photon Sci Dept, Menlo Pk, CA 94025 USA 6.Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA |
| Recommended Citation GB/T 7714 | Chen, Xing-Qiu,Wang, Shibing,Mao, Wendy L.,et al. Pressure-induced behavior of the hydrogen-dominant compound SiH4(H-2)(2) from first-principles calculations[J]. PHYSICAL REVIEW B,2010,82(10):5. |
| APA | Chen, Xing-Qiu,Wang, Shibing,Mao, Wendy L.,&Fu, C. L..(2010).Pressure-induced behavior of the hydrogen-dominant compound SiH4(H-2)(2) from first-principles calculations.PHYSICAL REVIEW B,82(10),5. |
| MLA | Chen, Xing-Qiu,et al."Pressure-induced behavior of the hydrogen-dominant compound SiH4(H-2)(2) from first-principles calculations".PHYSICAL REVIEW B 82.10(2010):5. |
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