Pressure-induced behavior of the hydrogen-dominant compound SiH4(H-2)(2) from first-principles calculations
文献类型：期刊论文
| 作者 | Chen, Xing-Qiu3; Wang, Shibing4,5; Mao, Wendy L.2,5,6; Fu, C. L.1 |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2010-09-21 |
| 卷号 | 82期号:10页码:5 |
| ISSN号 | 1098-0121 |
| DOI | 10.1103/PhysRevB.82.104115 |
| 通讯作者 | Chen, Xing-Qiu() |
| 英文摘要 | 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. |
| 资助项目 | 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研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000282007200002 |
| 出版者 | AMER PHYSICAL SOC |
| 资助机构 | 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 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/103195]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Chen, Xing-Qiu |
| 作者单位 | 1.Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA 2.SLAC Natl Accelerator Lab, Photon Sci Dept, Menlo Pk, CA 94025 USA 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 4.Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA 5.SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA 6.Stanford Univ, Dept Geol & Environm Sci, Stanford, CA 94305 USA |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：金属研究所
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