Structural and Electronic Properties of ScPt<sub>3</sub> and YPt<sub>3</sub> Intermetallic Compounds

Abstract

The bonding nature as well as structural and electronic properties of cubic XPt3 (X=Sc and Y) intermetallic compounds, which crystallize in AuCu3-type structure have been investigated using a full-potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The equilibrium lattice parameters (a0), bulk modulus (B), pressure derivative of bulk modulus (B’) have been obtained using optimization method. Electronic properties of these compounds have been analyzed from band structure and Fermi surfaces.