期刊
PHYSICAL REVIEW B
卷 82, 期 10, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.104115
关键词
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资金
- 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]
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.
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