Ab-initio study of the structural, electronic, elastic and thermodynamic properties of Sc3XB (X=Sn, Al, Hf)

We have applied the pseudopotential plane wave method to study the effect of X element (X = Sn, Al and Hf atom) on the structural, elastic, electronic and thermodynamic properties of the ternary borides Sc3XB. We have employed the generalized gradient approximation (GGA) for the exchange and correlation potential. The equilibrium lattice constants and the bulk modulus and its pressure derivative are calculated and compared with available experiment and theoretical results. We have also predicted the elastic constants, Young's modulus (E), Poisson ratio (υ), shear modulus (G). SnBSc3 has the largest elastic moduli among the studied compounds. The contribution of the different bands was analysed from total and partial density of states curves. The bulk modulus, specific heats, and Debye temperature are calculated as a function of temperature and pressure using the quasi-harmonic Debye model. •These compounds are good electrical conductors.•The electrical conductivity is assured by the Sc-d electrons.•The bonds in these compounds are mixture of covalent, ionic and metallic.