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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 AuthorChen, Xing-Qiu()
2010-09-21
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
Volume82Issue:10Pages:5
AbstractThe 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 OrganizationChinese 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
DOI10.1103/PhysRevB.82.104115
Indexed BySCI
Language英语
Funding ProjectChinese 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 AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000282007200002
PublisherAMER PHYSICAL SOC
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/103196
Collection中国科学院金属研究所
Corresponding AuthorChen, Xing-Qiu
Affiliation1.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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