ICT2014 Abstracts

Using the full-potential linear muffin–tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT), we have investigated the crystal structures, elastic, electronic and thermodynamic properties for CeRu₄P₁₂ filled skutterudite compound. The structural properties such as the equilibrium lattice parameter, bulk modulus and the pressure derivatives of the bulk modulus were computed. Using the total energy variation as function of strain technique we have determined the independent elastic constants and their pressure dependence. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu₄P₁₂ compound are investigated for the first time.