Ab Initio Study on the Electronic Band Structure, Density of States, Structural Phase Transition and Superconductivity of Zirconium

The electronic band structure, density of states, structural phase transition and super conducting transition temperature of group –IV B element Zirconium (Zr) under normal and high pressure are reported. The normal pressure band structure, density of states and superconducting transition temperature of hcp Zr agree well with the previous calculations. The high pressure band structure exhibits significant deviations from the normal pressure band structure due to s → d transition. Zirconium undergoes structural phase transition from hexagonal closed packed (hcp) phase to body centered cubic (bcc) phase at 0.32 Mbar. For hcp → bcc transition, our calculated phase transition pressure is good agreement with the experimental result of 0.33Mbar. According to the present calculation, at normal pressure, the superconducting transition of hcp Zr occurs at 0.53K which is in agreement with the experimental observation of 0.55 K. The density of states at the Fermi level (N(EF)) is decreased as the pressure is further increased, which leads to the increase in the value of Tc (5.807 K at 0.32 Mbar).