Ab-Initio Study of Structural, Electronic and Elastic Properties of PrPd₃ Intermetallic Compound

A theoretical study of structural, electronic and elastic properties of PrPd₃ intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within LSDA for the exchange correlation potential. The ground state properties for PrPd₃ have been carried out using the Wien2k code based on the full potential linearized augmented plane wave (FP-LAPW) method. The total energies are calculated for these compounds for different volumes around the equilibrium cell volume V ₀. The calculated total energies are fitted to the Birch-Murnagan equation of state to determine the ground state properties like lattice constant (a ₀), bulk modulus (B) and its pressure derivative (B′) at minimum equilibrium volume V ₀. The calculated value of B is found to be 149.4 (GPa) for PrPd₃. The value of pressure derivative of bulk modulus (B′) is found to be 4.04 (GPa). It is seen that our calculated values of a ₀ are in good agreement with the experimental results and other theoretical work. We have calculated the values of elastic constants are C₁₁ = 269.27, C₁₂ = 91.63, C₄₄ = 109.72. In the absence of any available measured data in the literature, these elastic constants could not be compared. It can be noted that our calculated elastic constants satisfy the stability criterions: C₁₁ – C₁₂ > 0, C₄₄ > 0, C₁₁ + 2C₁₂ > 0, C₁₂ < B < C₁₁, which clearly indicate the stability of these compounds in AuCu₃ structure. From Band structure, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy’s pressure (C₁₁ – C₁₂).