Novel Laves phase superconductor NbBe2: A theoretical investigation

Abstract

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. 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.