Lattice and electronic properties of strongly correlated PuCoGa5 based on first principles calculations and thermodynamic modelling

In the framework of density functional theory method, the ground state energy of the PuCoGa5 compound is calculated for different values of the unit cell volume. The obtained data were incorporated into the thermodynamic model, which was utilized to calculate the temperature dependencies of thermal and elastic properties of PuCoGa5. The parameters of the developed model were estimated based on data of ab initio phonon spectrum. The Gruneisen parameters, which characterize degree of anharmonicity of the acoustic and optical phonons, are obtained. Using experimental data, non-lattice contributions to the coefficient of thermal expansion and heat capacity are determined. The nature of observed anomalies of the properties of PuCoGa5 is discussed, in particular, the possibility of a valence phase transition.