Theoretical study on the stability, electronic, mechanical, vibrational and thermodynamic properties of rare-earth intermetallic compound Rh3Ce

The structural, stability, electronic, mechanical, vibrational and thermodynamic properties of rare-earth intermetallic compound Rh3Ce have been explored systematically by using first-principle calculations. The evaluation of the equilibrium lattice parameters were obtained firstly. Remarkably, the result of calculated unit cell volume, derived by the total energies as a function of volume, is consistent with other results. Next, the values of cohesive energy (E-c), formation enthalpy (Delta H) have verified that Rh3Ce is a stable compound. In addition, the band structure and the total density of states indicate a metallic behaviour. Furthermore, the Mulliken charges were calculated to understand the bonding in Rh3Ce compound. Otherwise, the elastic constants(C-ij) as well as other modulus were also calculated to evaluated the mechanical properties of Rh3Ce. Phonon dispersion curves for Rh3Ce were depicted to access the vibrational properties. Finally, the thermodynamic properties of Rh3Ce were summarised range from 0 to 60 GPa, 0 to 1800 K, respectively. We also pointed out that the thermal expansion(alpha), heat capacity(C-v), entropy(S), Debye temperature(Theta) and Guneisen parameter (gamma) change under pressure and temperature.