Novel Laves phase superconductor NbBe2: A theoretical investigation

A new Laves phase superconductor NbBe2, prototype with MgCu2, having maximum Tc ∼2.6 K has been reported very recently. Based on first-principle calculations, we systematically study the structural, elastic, mechanical, electronic, thermal and superconducting properties of the newly reported superconducting intermetallic compound NbBe2. The study of Cauchy pressure and Pugh's ratio reveal the brittle manner of NbBe2. This compound exhibits metallic conductivity and the NbBe bonds have ionic feature in which the contribution of Nb-4d state is dominant near Fermi level. The Debye temperature of NbBe2 is 664.54 K calculated using our elastic constants data. We obtain the heat capacity (Cv) of NbBe2 at ambient condition is 20.75 cal/cell K using quasi-harmonic model. Finally, we investigate the electron-phonon coupling constant, phonon dispersion curve and density of states which indicates that the compound under study is a weakly coupled BCS superconductor.