期刊
PHYSICAL REVIEW B
卷 81, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.233103
关键词
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资金
- STINT
- FUTURA
- Higher Education Commission of Pakistan
- ANR PNANO [ANR-06-NANO-053-02]
- GENCI-CCRT/CINES [2010-085106]
We have computed the electronic structure and the vibrational properties of the recently discovered hydrogen-rich compound silane-hydrogen [SiH4(H-2)(2)] from first principles, using density-functional theory. We have also studied the metallization under pressure of SiH4(H-2)(2) by the GW approximation, and obtained that the metallization occurs around 164 GPa, whereas the standard GGA calculations predict a metallization pressure around 145 GPa. Our results are compared with the recent experiment data of Strobel et al. [Phys. Rev. Lett. 103, 065701 (2009)] and Wang et al. [Proc. Natl. Acad. Sci. USA. 106, 14763 (2009)] and it is found that our calculated value of the metallization pressure is higher than the proposed experimental data. Some possible reasons for such a discrepancy are discussed in the text.
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