Ab-initio Calculations of Structural, Electronic, Elastic and Mechanical Properties of REIn3 and RETl3 (RE= Yb & Lu) Intermetallic Compounds

Abstract

A theoretical study of structural, electronic and elastic properties of REIn₃ and RETl₃ (RE = Yb & Lu) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out using generalized gradient approximation (PBE-GGA) for the exchange correlation potential. The ground state properties such as lattice parameter (a₀), bulk modulus (B) and its pressure derivative (B′) are calculated which show well agreement with the experimental and other available theoretical results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. Both of these compounds are found to be ductile in nature in accordance with Pugh’s criteria..

Keywords: Rare-earth; Density functional theory; Elastic constants.