Theoretical investigation of the structural, electronic, and elastic properties of TM3In(TM = Pd and Pt) intermetallic compounds

Abstract

We present a systematic study of the structural, elastic, and electronic properties of TM3In(TM = Pd and Pt) intermetallic compounds using density functional theory via a full-potential linearized augmented plane wave approach in the context of the Perdew–Burke–Ernzerhof generalized gradient approximation. We investigate the elastic constants, partial and total density of states (DOS), and charge density. Our structural study shows that the compounds have a cubic crystal with space group Pm-3m in phase I. In addition, we have calculated the formation energy and the DOS at the Fermi level [N(Ef)]. The results indicate that Pd3In is more stable than Pt3In.