Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure

Abstract

Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting superconductivity at temperatures as high as 200 K have spurred an intense search for room-temperature superconductors in hydride materials. Recently, compressed phosphine was reported to metallize at pressures above 45 GPa, reaching a superconducting transition temperature (T${}_c$) of 100 K at 200 GPa. However, neither the exact composition nor the crystal structure of the superconducting phase have been conclusively determined. In this work the phase diagram of PH${}_n$ ($n=1,2,3,4,5,6$) was extensively explored by means of {\it ab initio} crystal structure predictions using the Minima Hopping Method (MHM). The results do not support the existence of thermodynamically stable PH${}_n$ compounds, which exhibit a tendency for elemental decomposition at high pressure even when vibrational contributions to the free energies are taken into account. Although the lowest energy phases of PH${}_{1,2,3}$ display T${}_c$'s comparable to experiments, it remains uncertain if the measured values of T${}_c$ can be fully attributed to a phase-pure compound of PH${}_n$.

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