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Electronic structure and metalization of a silane-hydrogen system under high pressure investigated using density functional and GW calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 23, 233103- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 81, no 23, 233103- p.
National Category
Condensed Matter Physics
URN: urn:nbn:se:kth:diva-27259DOI: 10.1103/PhysRevB.81.233103ISI: 000279144200001ScopusID: 2-s2.0-77956314656OAI: diva2:379197
QC 20101217Available from: 2010-12-17 Created: 2010-12-09 Last updated: 2010-12-17Bibliographically approved

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Ahuja, Rajeev
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