Pressure-induced behavior of the hydrogen-dominant compound SiH(4)(H(2))(2) from first-principles calculations

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	Pressure-induced behavior of the hydrogen-dominant compound SiH(4)(H(2))(2) from first-principles calculations
	X. Q. Chen; S. B. Wang; W. L. Mao; C. L. Fu
	2010
发表期刊	Physical Review B
ISSN	1098-0121
卷号	82 期号:10
摘要	The structural and electronic properties of the high-pressure molecular compound SiH(4)(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 SiH(4) 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).
部门归属	[chen, xing-qiu] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [wang, shibing] stanford univ, dept appl phys, stanford, ca 94305 usa. [wang, shibing; mao, wendy l.] slac natl accelerator lab, stanford inst mat & energy sci, menlo pk, ca 94025 usa. [mao, wendy l.] stanford univ, dept geol & environm sci, stanford, ca 94305 usa. [mao, wendy l.] slac natl accelerator lab, photon sci dept, menlo pk, ca 94025 usa. [fu, c. l.] oak ridge natl lab, mat sci & technol div, oak ridge, tn 37831 usa.;chen, xq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china
关键词	Metallic Hydrogen Solid Hydrogen Temperature Phase Superconductivity Silane Fluid Gpa
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31034
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. Q. Chen,S. B. Wang,W. L. Mao,et al. Pressure-induced behavior of the hydrogen-dominant compound SiH(4)(H(2))(2) from first-principles calculations[J]. Physical Review B,2010,82(10).
APA	X. Q. Chen,S. B. Wang,W. L. Mao,&C. L. Fu.(2010).Pressure-induced behavior of the hydrogen-dominant compound SiH(4)(H(2))(2) from first-principles calculations.Physical Review B,82(10).
MLA	X. Q. Chen,et al."Pressure-induced behavior of the hydrogen-dominant compound SiH(4)(H(2))(2) from first-principles calculations".Physical Review B 82.10(2010).