Last modified: 2018-07-22
Abstract
We present results obtained from ab-initio calculations on LuR3 (R= Ru, Rh, Pd, Pt and Ir) compounds. our results of the lattice parameter a are in good agreement with experimental data, with deviations less than 1%. Single crystal elastic constants are calculated, then polycrystalline elastic moduli (bulk, shear and Young moduli, Poisson ration, anisotropy factor) are presented, LuIr3 has the highest elastic moduli. Based on Debye model, Debye temperature ϴD is calculated from the sound velocities Vl, Vt and Vm. Band structure results show that the under study compounds are electrical conductors, the conduction mechanism is assured by R-d electrons. Different hybridization states are observed between R-d and Lu- d orbitals. The study of the charge density distribution and the population analysis shows the coexistence of ionic, covalent and metallic bonds.