Pressure induced phase transition in MH₂ (M = V, Nb)

High-pressure structures of MH2 (M = V, Nb) are explored through ab initio evolutionary methodology. As the same main group metal hydrides, VH2 and NbH2 adopt the same tetragonal structure with space group Fm-3m at low pressures. However, at high pressures VH2 and NbH2 possess Pnma and P6₃mc phases differently. The two phase transitions are both the first order phase transition identified by volume collapses. Our calculations suggest that two high-pressure structures have both dynamical and mechanical stability up to 100 GPa. Pnma VH2 and P6₃mc NbH2 are metallic phases demonstrated by the band structure and density of states. However, their superconducting temperatures are only several Kelvins.