标题： 常压高温超导性在RbPH$_3$中由离子非谐性促进 显示英文标题

标题： Ambient pressure high temperature superconductivity in RbPH$_3$ facilitated by ionic anharmonicity

摘要： 最近对亚稳态高温氢化物超导体的预测表明，常压下的超导电性可能即将实现。 在本工作中，我们预测RbPH$_3$作为一种新化合物，在常压下具有约100 K的超导临界温度，由于离子量子非谐效应而动态稳定。 RbPH$_3$在30 GPa下在钙钛矿$Pm\bar{3}m$相中热力学稳定，使其能够在远低于千巴范围的中等压力下进行实验合成。 随着压力降低，预计它会转变为一个$R3m$相，该相应由于量子涨落而在常压下保持动态稳定。 这两个相都是金属的，其中$R3m$相具有三个不同的费米面，主要由磷和氢的态组成。 这些结构通过强的P-H共价键结合在一起，类似于在高温超导H$_3$S中观察到的模式，铷提供了额外的电子。 这些结果表明，迄今为止在高通量计算中被忽略的量子离子涨落可以在常压下稳定具有高临界温度的氢化物超导体。 显示英文摘要

摘要： Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical temperature around 100 K at ambient pressure, dynamically stabilized thanks to ionic quantum anharmonic effects. RbPH$_3$ is thermodynamically stable at 30 GPa in a perovskite $Pm\bar{3}m$ phase, allowing its experimental synthesis at moderate pressures far from the megabar regime. With lowering pressure it is expected to transform to a $R3m$ phase that should stay dynamically stable thanks to quantum fluctuations down to ambient pressures. Both phases are metallic, with the $R3m$ phase having three distinct Fermi surfaces, composed mostly of states with phosphorus and hydrogen character. The structures are held together by strong P-H covalent bonds, resembling the pattern observed in the high-temperature superconducting H$_3$S, with extra electrons donated by rubidium. These results demonstrate that quantum ionic fluctuations, neglected thus far in high-throughput calculations, can stabilize at ambient pressure hydride superconductors with a high critical temperature.