High pressure structural, elastic and electronic properties of a new half Heusler compound: AuYPb

Abstract

In the present paper, the electronic, structural and elastic properties of AuYPb have been explored utilizing density functional theory (DFT) within the generalized gradient approximation (GGA). The transition of AuYPb from face cantered cubic structure (FCC) to the hexagonal structure is performed considering the hybrid exchange correlation PBE practical approach. The structural phase transition, volume collapse of AuYPb is figured. The elastic properties are also investigated in the most stable structure of present Heusler alloy. Our estimated values of Poisson's ratio and Pugh ratio confirm the ductile nature of AuYPb. The electronic band structure (BS) and density of states (DOS) of cubic and hexagonal phases are likewise detailed. Almost all the investigated properties for present alloy are new and present for the first time.