First Principles Study on Structural and Electronic Properties of REAg (RE= Y, La, Pr and Er) Intermetallics

Abstract

We The structural, electronic and mechanical properties of binary B₂ – type CsCl structured intermetallic compounds of Ag (ReAg, Re= Y, La, Pr and Er) have been studies systematically by means of first principles density functional theory within generalized gradient approximation. Ground state properties such as lattice constant (a₀), bulk modulus (B) and its pressure derivative (B?) are obtained. The present results are in good agreement with the experimental and other theoretical calculation available. Amongst all the Intermetallics is found ErAg to be most ductile due to the presence of strong metallic bonding.

Keywords: Intermetallic compounds; Density Functional Theory; Ductility; Electronic Structure.