Superconductivity in Mo–P compounds under pressure and in double-Weyl semimetal Hex-MoP2†
Based on first-principles calculations, we predict five global stable molybdenum phosphorus compounds in the pressure range of 0–300 GPa. All of them display superconductivity with different transition temperatures. Meanwhile, we find that a metastable crystal hex-MoP2, crystallized in a noncentrosymmetric structure, is a double-Weyl semimetal and the Weyl point is in the H–K path. The long Fermi arcs and the topological surface states, which can be observed by angle-resolved photoemission spectroscopy, emerge at the (100) surface below the Fermi level. Furthermore, we find that the superconductivity in hex-MoP2 can be enhanced by carrier doping. Due to the breaking of inversion symmetry, the unconventional spin-triplet pairing coexists with spin-singlet pairing in channel . Based on our theoretical model, there are the superconducting band gaps in both pairings. Our work provides a new platform of hex-MoP2 for studying both topological double-Weyl semimetal and superconductivity.