High-pressure structures of yttrium hydrides

In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2017-08, Vol.29 (32), p.325401-325401
Main Authors: Liu, Lu-Lu, Sun, Hui-Juan, Wang, C Z, Lu, Wen-Cai
Format: Article
Language:English
Subjects:
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
high pressure structure
superconductivity
yttrium hydrides
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Summary:In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH3 and YH4 structures at different temperatures and pressures were investigated. Among YH3 phases, the P21/m structure of YH3 was found to have a relatively high superconducting transformation temperature Tc of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH3 structures have much lower Tcs. Compared with YH3, the Tc of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/aa787d