First Principles Study of Structural, Electronic, Elastic and Mechanical Properties of GdSn3 and YbSn3 Intermetallic Compounds

Abstract

First principles study of structural, electronic, elastic and mechanical properties of ferromagnetic GdSn3 and non-magnetic YbSn3 rare-earth intermetallics, which crystallize in AuCu3-type structure, is performed using density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The ground state calculations are carried out within PBE-GGA, PBE-sol GGA and LSDA approximations   for the exchange correlation potential. The calculated ground state properties such as lattice constants and bulk moduli agree well with the experiment as well as other theoretical results. We report elastic constants for these compounds for the first time. Both these compounds are found to be ductile in nature. The computed electronic band structures show metallic character. We also report mechanical properties of these compounds for the first time.    Keywords: Rare-earth; Density functional theory; Elastic constants