A novel stable hydrogen-rich SnH 8 under high pressure

A first-principles calculation is applied to perform a comprehensive study of the Sn–H system. Besides the common tetravalent hydride, a novel SnH 8 crystal with the space group I 4̄ m 2 is reported with the most dominant enthalpy from structure searching techniques. All the H atoms of SnH 8 are in...

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Bibliographic Details
Published in:RSC advances 2015, Vol.5 (130), p.107637-107641
Main Authors: Zhang, Huadi, Jin, Xilian, Lv, Yunzhou, Zhuang, Quan, Liu, Yunxian, Lv, Qianqian, Li, Da, Bao, Kuo, Liu, Bingbing, Cui, Tian
Format: Article
Language:English
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Summary:A first-principles calculation is applied to perform a comprehensive study of the Sn–H system. Besides the common tetravalent hydride, a novel SnH 8 crystal with the space group I 4̄ m 2 is reported with the most dominant enthalpy from structure searching techniques. All the H atoms of SnH 8 are in the form of H 2 or H 3 units with electrons localized around them, showing covalent bond character. The rich and multiple Fermi surface distribution displays a metallic feature. Further electron–phonon coupling calculations reveal the high T c of 63–72 K at 250 GPa.
ISSN:2046-2069
2046-2069
DOI:10.1039/C5RA20428C