Insight view of mechanical, electronic and thermodynamic properties of the novel intermetallic REPt₄In₄ (RE = Eu, Gd, Tb, Dy, Ho) compounds via ab initio calculations

In this study, the full potential linearized augmented plane wave method with the GGA approximation was employed to study the structural, elastic, electronic and thermal properties of the novel intermetallic REPt₄In₄ (RE = Eu, Gd, Tb, Dy, Ho) compounds. Our findings demonstrate that the equilibrium lattice parameters are in good agreement with the available experimental measurements. The elastic constants (C_ij) were also calculated to understand the mechanical properties and structural stability of the compounds. Furthermore, the density of states and the charge density distributions of the compounds were calculated to understand the nature of the bonding in the material. Our analysis of the calculated values of the Poisson's ratio and the B/G ratio shows their ductile structure. Additionally, the temperature-dependent thermodynamic parameters are computed by the quasi-harmonic Debye model in the range of 0–600 K, where the primitive cell volume and thermal expansion coefficients have been obtained successfully. Consequently, this study on the structural, elastic, bonding and thermal properties of REPt 4In₄ intermetallic compounds demonstrate that these compounds can be used as potential candidates in the domain of energy storage and electronic devices. (author)