First-principles study of the electronic, vibrational, electron-phonon interaction and thermodynamics properties of ZrNi₂Ga

Using first-principles calculation, we investigate systematically the properties of ZrNi₂Ga with fcc L 2₁ Heusler structure, including the electronic structure, phonon dispersion, electron-phonon interaction and thermodynamics. The calculated electron-phonon coupling constant λ and the logarithmically averaged frequency are 0.747 and 68.48cm ^-1, respectively, giving the superconducting transition temperature T_c = 3.15K according to the Allen-Dynes formula. It is in good agreement with the corresponding experimental T_c and ZrNi ₂Ga therefore can be explained as a conventional phonon-mediated superconductor.