Theoretical Prediction of the Structural, Elastic, Electronic and Thermodynamic Properties of Binary CoP3 and Ternary FeCoP3 Skutterudites Materials

Abstract

The structural, elastic, electronic and thermodynamic properties of skutterudite binary compound CoP3 and the ternary alloy FeCoP3 were investigated by using the full-potential linearized augmented plane-wave plus local orbitals method within the approximation GGA-PBEsol functional. The computed lattice constants, bulk moduli and the pressure derivative of the bulk moduli at the equilibrium are in good agreement with the published experimental data. The brittleness and ductility of these materials were studied by the analysis of the elastic constants and other mechanical parameters, where we have found that both CoP3 and FeCoP3 are ductile materials. The electronic band structure calculation, using the modified Becke-Johnson potential (TB-mBJ), shows that the skutterudite binary compound CoP3 at equilibrium, present a narrow indirect bandgap of 0.524[Formula: see text]eV where the ternary alloy FeCoP3 is a metal behavior. Finally, we investigated the impact of pressure [Formula: see text] and temperature [Formula: see text] on the lattice parameters, heat capacities [Formula: see text], Debye temperatures [Formula: see text] and the entropies [Formula: see text] using the quasi-harmonic Debye model.