First-principles study of the electronic, vibrational, electron-phonon interaction and thermodynamics properties of ZrNi(2)Ga.

Using first-principles calculation, we investigate systematically the properties of ZrNi(2)Ga with fcc L 2(1) 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 [Formula: see text] are 0.747 and 68.48 cm(-1), respectively, giving the superconducting transition temperature T(c) = 3.15 K according to the Allen-Dynes formula. It is in good agreement with the corresponding experimental T(c) and ZrNi(2)Ga therefore can be explained as a conventional phonon-mediated superconductor.