First principle investigation of the structural, electronic and elastic properties of the Laves phase compounds SrX2 (X = Pd and Pt)

Abstract Structural, electronic and elastic properties of the cubic Laves phases SrX 2 (X = Pd and Pt) with Fd-3 m (No. 227) space group and crystallize in the MgCu 2 structure are studied using the all-electrons full potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k code. The exchange-correlation potential ( E xc ) was treated within the scheme of Perdew, Burke, and Ernzerhof generalized gradient approximation (PBE-GGA). In present calculations, studied compounds show a metallic characteristic. When the palladium element was replaced with the platinum, the Fermi level was observed to be increased, indicating an increase in the additional valence electrons that filled the hybridized bonding states. The elastic constants were calculated for both compounds and show that the two compounds suitably verify the Born's mechanical stability criteria and have the ductile manner behaviors.