First Principles Study of Electronic, Elastic and Thermal Properties of B2-type RECd (RE =La, Ce and Pr) Compounds

Abstract

The electronic, elastic and thermal properties of RECd (RE =La, Ce and Pr) intermetallic compounds crystallizing in B₂-type structure have been studied using first principles density functional theory within generalized gradient approximation (GGA), and the local spin density approximation (LSDA) for the exchange correlation potential. From energy band structure and density of states we found that these intermetallics are metallic in nature. The thermal and mechanical properties are predicted from the calculated values of elastic constants. The ductility of these compounds is determined by calculating the bulk to shear ratio B/G_H. Our calculated results indicate that PrCd is most ductile amongst all the RECd compounds. To the best of our knowledge this is the first theoretical prediction of the elastic properties of these compounds.

Keywords: Intermetallics, Density Functional Theory, Elastic Constant, Ductility.