Density Functional Investigation of Scandium Based ScIn3 Intermetallic Compound in AuCu3 structure

A theoretical study on structural, electronic and elastic properties of cubic ScIn3 intermetallic, which crystallizes in AuCu3 structure, have been investigate during full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. The generalized gradient approximation and local density approximation is used for exchange-correlation (XC) potential. We have calculated the ground state properties such as lattice constant (a0 = 4.537Å and 4.3910Å), bulk modulus (B = 55.04GPa and 72.89GPa) and pressure derivative of bulk modulus (B’= 4.97 and 4.96) for ScIn3 using PBEGGA and LDA respectively. Our calculated lattice constants are in good agreement with the experimental and other theoretical data available. The second order elastic constants (C11 = 92.34GPa, C12 = 38.71GPa and C44 = 15.70GPa) have been calculated using PBE-GGA at ambient condition. The electronic band structure (BS) and density of states (DOS) of this compound, show the metallic nature. Poisson’s ratio (σ), Young’s Modulus (E), Shear modulus (GH) and the ratio of anisotropy factor (A) are also reported. Ductility/brittleness of this compound is further analyzed by calculating the ratio B/GH and Cauchy pressure (C12-C44). The studied compound is found to be ductile in nature.