First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3 (X = Ir, Pd, Pt and Rh) under high pressure

In this paper, the structural, elastic, electronic and thermodynamic properties of ScX3 (X = Ir,Pd,Pt and Rh) intermetallic compound are investigated using pseudopotential method based on density functional theory (DFT) under pressure. In this work, the calculated lattice constant and bulk modulus are in accordance with experimental values at zero temperature and zero pressure. The bulk modulus (B), shear modulus (G) and Youngs modulus (E) for ScX3 (X = Ir,Pd,Pt and Rh) increase with the increasing external pressure. It is noted that Ir3Sc of investigated compound has the largest B, G and E. The results of B/G and nu have the same change trend, but Au presents an irregular change for ScX3 (X = Ir,Pd,Pt and Rh). The density of states for ScX3 (X = Ir,Pd,Pt and Rh) are investigated at 0, 30 and 50 GPa. In addition, the thermodynamic properties as a function of temperature at different pressure are also studied.