Mechanical, electronic, optical, thermodynamic properties and superconductivity of ScGa3

The rare occurrence of type-I superconductivity in binary system ScGa3 has experimentally been shown recently. In the present paper we study the electronic, optical, thermodynamic properties and some aspects of superconductivity of this compound using first-principles calculations. The mechanical properties like elastic constants, bulk modulus, shear modulus, Pugh's ductility index, Young's modulus, Poisson's ratio, elastic anisotropy factor, Peierls stress are calculated for the first time The material is anisotropic and brittle. Electronic band structure, density of states, Fermi surfaces and bonding nature have also been studied. The optical functions are estimated and discussed for the first time. The high reflectivity is found in the ultraviolet regions up to similar to 13 eV and thus ScGa3 can serve as a possible shielding material for ultraviolet radiation. Thermal effects on some macroscopic properties of ScGa3 are predicted using the quasi-harmonic Debye model and phonon approximation in the temperature and hydrostatic pressure in the ranges of 0-1000 K and 0-40 GPa, respectively. The calculated electronphonon coupling constant lambda=0 52 yields T-c=2.6 K, which is in very good agreement with the experimentally observed value. The value of the coupling constant and the Ginzburg-Landau parameter (K=0.09) indicate that the compound is a weak-coupled type-I rare binary BCS superconductor. (C) 2014 Elsevier B.V. All rights reserved.