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High Pressure Structures of Yttrium Hydrides
作者:Lu-Lu Liu, Hui-Juan Sun, C. Z. Wang, Wen-Cai Lu*
关键字:crystal structures of YH3,high pressure
论文来源:期刊
具体来源:Journal of Physics: Condensed Matter (2017)
发表时间:2017年
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 T c of 19 K at 120GPa, which is reduced to 9K at 200?GPa. Other YH3 structures have much lower T cs. Compared with YH3, the T c of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.