Structural, electronic and elastic properties of RERu2 (RE = Pr, Nd and Sm) Laves phase compounds

Abstract

Bonding nature, structural, electronic, magnetic and elastic properties of RERu₂ (RE = Pr, Nd and Sm) Laves phase compounds have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory. The LSDA and LSDA+U approach has been used to get accurate results because of the presence of the highly localized 4f electron of RE (RE = Pr, Nd and Sm) atoms. The calculated lattice parameters and magnetic moments are in good agreement with available experimental results. The electronic and bonding properties have been resolved in terms of band structures, DOS, Fermi surfaces and charge density difference plots, which confirm their metallic character. From the charge density difference plots it has been observed that these compounds show mixed covalent-ionic bonding nature simultaneously and metallic bonding is also present. The mechanical properties and Debye temperature have been predicted from the calculated elastic constants. The ductility of these Laves phase compounds have been predicted in accordance with Pugh’s criteria.