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Ambient pressure high temperature superconductivity in RbPH3 facilitated by ionic anharmonicity

D. Dangić , Y. Fang, T. Cerqueira, A. Sanna, T. Novoa, H. Gao, M. Marques, I. Errea

Computational Materials Today, 8, 100043, (2025)

DOI: 10.1016/j.commt.2025.100043

Download: BibTEX

Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH3 as a new compound with a superconducting critical temperature of around 100 K at ambient pressure, dynamically stabilized thanks to ionic quantum anharmonic effects. RbPH3 is thermodynamically stable at 30 GPa in a perovskite phase, allowing its experimental synthesis at moderate pressures far from the megabar regime. With lowering pressure it is expected to transform to a phase that should stay dynamically stable thanks to ionic quantum fluctuations down to ambient pressures. Both phases are metallic, with the 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 H3S, with extra electrons donated by rubidium. These results demonstrate that ionic quantum fluctuations, neglected thus far in high-throughput calculations, can stabilize ambient pressure hydride superconductors with a high critical temperature.

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{"type":"article", "name":"d.dangić202512", "author":"D. Dangić and Y. Fang and T. Cerqueira and A. Sanna and T. Novoa and H. Gao and M. Marques and I. Errea", "title":"Ambient pressure high temperature superconductivity in RbPH$_3$ facilitated by ionic anharmonicity", "journal":"Computational Materials Today", "volume":"8", "OPTnumber":"", "OPTmonth":"12", "year":"2025", "OPTpages":"100043", "OPTnote":"", "OPTkey":"Superconductivity; Hydrides; Anharmonic effects; Ambient pressure; DFT; Ab initio calculations", "DOI":"10.1016/j.commt.2025.100043"}
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