Structural, Electronic and Elastic Properties of REIr_2 (RE=La and Ce) Laves Phase Compounds

摘要

REIr_2 (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a_0), bulk modulus (B), pressure derivative of bulk modulus (B') and density of state at Fermi level N(E_F) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.