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Theoretical study on the Y-Ba-H hydrides at high pressure
Physics Letters A ( IF 2.6 ) Pub Date : 2020-12-23 , DOI: 10.1016/j.physleta.2020.127109
Haifeng Liu , Rong Cheng , Kaiping Yang , Bingyu Li , Lingyan Chen , Wencai Lu

It has been a hot issue to search for hydrides at high pressure with high superconducting transition temperature (Tc). In this work, we studied YBaHn (n = 2∼12) at 50 - 200 GPa and found that most of YBaH2−12 are thermodynamically stable with respect to the elementary YBa and H systems at this pressure range. The most stable phases of YBaH4, YBaH5 and YBaH8 from genetic algorithm (GA) search have C2/m, P3m1 and P4/mmm symmetries at 50 GPa, and P6/mmm, R3m and P4/mmm at 150 GPa, respectively. The P4/mmm-YBaH8 was suggested to be formed by BaH2 + YH6 → YBaH8. In addition, the electric properties, phonon spectra and the superconductivity of the YBaH8 and BaH2 were calculated and discussed. The Tc of P4/mmm-YBaH8 was predicted to be 49.6 K at 50 GPa and 89.4 K at 150 GPa.



中文翻译:

高压Y-Ba-H氢化物的理论研究

在高压下以高超导转变温度(T c)搜索氢化物一直是一个热门问题。在这项工作中,我们研究了在50-200 GPa下的YBaH n(n = 2-12),发现在该压力范围内,大部分YBaH 2-12对于基本的YBa和H系统是热力学稳定的。遗传算法(GA)搜索得到的YBaH 4,YBaH 5和YBaH 8的最稳定相在50 GPa时具有C 2 / mP 3 m 1和P 4 / mmm对称性,以及P 6 / mmmR150 GPa时分别为3 mP 4 / mmm。所述P 4 / MMM -YBaH 8建议通过BAH形成2 + YH 6 →YBaH 8。另外,计算并讨论了YBaH 8和BaH 2的电性能,声子谱和超导性。经t ÇP 4 / MMM -YBaH 8被预测为在50GPa的49.6 K和在为150GPa 89.4ķ。

更新日期:2020-12-23
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