离子非谐性促进的RbPH$_3$常压高温超导电性
Ambient pressure high temperature superconductivity in RbPH$_3$ facilitated by ionic anharmonicity
AI总结：
本文预测RbPH$_3$在常压下具有约100 K的超导临界温度，其稳定性源于离子量子非谐效应，为常压高温超导材料提供了新途径。
AI中文摘要：
近期对亚稳态高温氢化物超导体的预测给人们带来了在常压条件下实现超导电性的希望。在本工作中，我们预测RbPH$_3$是一种在常压下超导临界温度约为100 K的新化合物，其动力学稳定性得益于离子量子非谐效应。RbPH$_3$在30 GPa压力下以钙钛矿$Pm\ar{3}m$相热力学稳定，从而可以在远低于兆巴（megabar）量级的适中压力下进行实验合成。随着压力降低，预计它将转变为$R3m$相，该相在量子涨落作用下直至常压仍应保持动力学稳定。两种相均为金属性，其中$R3m$相具有三个不同的费米面，主要由磷和氢特征的态组成。结构通过强的P-H共价键维系，类似于高温超导体H$_3$S中观察到的模式，并额外获得了铷提供的电子。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。
英文摘要：
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.
