A DFT Based Study of Structural, Electronic and Elastic Properties of PrPb3 Intermetallic Compound

The ground state structural, electronic and elastic properties of rare earth intermetallic compound PrPb3 have been investigated using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. Our calculated ground state properties such as lattice constant (a(0)) are in good agreement with the experimental results. We first time predict the elastic constants for the compound. From the energy dispersion curves, the studied compound is found to be metallic. PrPb3 is found to be ductile in accordance with the Pugh's criteria and Cauchy's pressure.