Structural and electronic properties of the Laves phase based on rare earth type BaM2 (M=Rh, Pd, Pt)

摘要

We will presented the study of structural, electronic and elastic properties of Laves phase based on rare earth type BaM 2 (M = Rh, Pd, Pt). For this, we used the method of linear augmented plane wave (FP-LAPW) based on density functional theory (DFT). We studied the structural properties, we calculated the formation energy to prove the existence of these compounds experimentally and the cohesive energy to determine the energy required to disassemble into its component parts, then the electronic properties. And finally, we calculated the elastic constants.