论文标题
灯笼和Yttrium decahydrides的稳定性和超导性
Stability and superconductivity of lanthanum and yttrium decahydrides
论文作者
论文摘要
在高压下，稀土氢化物可以表现出高温超导性。在这里，我们将晶体结构预测方法应用于当前记录$ t_c $材料，lah $ _ {10} $，以及更高$ t_c $，yh $ _ $ _ {10} $的候选人。我们发现从实验观察到的立方LAH $ _ {10} $相位到420 GPA的新六边形相的压力诱导的相变。这个六边形阶段可以解释FCC样品中HCP杂质的实验观察结果。我们发现yh $ _ {10} $形成了与lah $ _ {10} $相似的结构，并讨论了超导计算对所使用的计算参数的敏感性。
Rare-earth hydrides can exhibit high-temperature superconductivity under high pressure. Here, we apply a crystal structure prediction method to the current record-holding $T_c$ material, LaH$_{10}$, and a candidate for even higher $T_c$, YH$_{10}$. We find a pressure-induced phase transition from the experimentally observed cubic LaH$_{10}$ phase to a new hexagonal phase at around 420 GPa. This hexagonal phase could explain experimental observations of hcp impurities in fcc samples. We find that YH$_{10}$ forms similar structures to LaH$_{10}$ and discuss the sensitivity of superconductivity calculations to the computational parameters used.
