Diboride compounds doped with transition metals: A route to superconductivity through structure stabilization as well as defects

Recent investigations into MoB2 have unveiled a direct connection between a pressure-induced structural transition to a P6/mmm space group structure and the emergence of superconductivity, producing critical temperatures up to 32 K at 100 GPa. This pressure-induced superconducting state underscores the potential of doped MoB2 as a possible candidate for metastable superconductivity at ambient pressure. In this work, we demonstrate that doping by Zr, Hf, or Ta stabilizes the P6/mmm structure at ambient pressure and results in the realization of a superconducting state with critical temperatures ranging from 2.4 up to 8.5 K depending on the specific doping. We estimate the electron-phonon coupling λ and the density of states based on resistivity and specific heat data, finding that λ ranges from 0.4 to 0.6 for these compounds. Finally, to investigate the role of possible metastable defect structures on the critical temperature, we analyze MoB2, MoB2.5, and Nb/Zr-doped MoB2 using rapid cooling techniques. Notably, splat quenching produces samples with higher critical temperatures and even retains superconductivity in MoB2 at ambient pressure, achieving a critical temperature of 4.5 K.