Structural, Electronic, Thermal, Mechanical and Elastic Properties of Rpd3 (R = La & Y) Compounds Based on Ab-initio Calculation

Abstract

The structural, electronic, thermal, mechanical and elastic properties of cubic non magnetic RPd₃ (R = La &Y) compounds which crystallize in the AuCu₃ structure have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) using generalized gradient approximation (GGA) for exchange correlation potential. The ground states properties such as lattice parameter (a), bulk modulus (B) and pressure derivative (B') have been obtained using optimization method. The elastic properties such as Young’s modulus (E), Poisson’s ratio (?) and anisotropic ratio (A) and thermal are predicted for first time. The ductility of these compounds has been analyzed using Pugh criteria.

Keywords: Ab-initio; Density functional theory; Elastic constants; Ductility.