Ab-initio calculations: structural, electronic and elastic properties of LiX2Ge (X: Rh, Cu, Ni, Pd) Heusler compounds

In this study, the structural, electronic and elastic properties of LiX2Ge (X: Rh, Cu, Pd, Ni) Heusler phase compounds were investigated with density functional theory based on the FP-LAPW method implemented in a Wien2k package. PBE-GGA was used as an exchange and correlation potentials. The lattice constants, total energy, bulk modulus and cohesive energy of these compounds were determined. The density of states (DOS), electronic band gap and electron density were depicted. All compounds were revealed the metallic feature. The elastic properties of these structures were investigated employing the cubic-elastic code developed by Jamal and elastic code developed by Golesorkhtabar et al. The elastic constants, bulk modulus, Young's modulus, shear modulus, Poisson's ratio, Debye temperature, and elastic anisotropy factor of all compounds were calculated. It is concluded that all the structures were mechanically stable because they confirmed to Born's criteria. These results were also found to be in good agreement with previous studies and experimental data.