Structural, electronic, elastic and thermodynamic properties of XFe4P12 (X = Tb and Dy) filled skutterudite using FP-LMTO method

Abstract The physical properties of TbFe 4 P 12 and DyFe 4 P 12 ternary alloys have been described using the full potential linear muffin-tin orbital’s (FP-LMTO) method within local density approximation (LDA) and local spin-density approximation (LSDA). The equilibrium lattice constants of both alloys are in good agreement with experimental data. The electronic band structure and density of state depict that the alloys as conductors. The computed elastic constants C ij , the bulk modulus B , anisotropy factor A , shear modulus G , Young’s modulus E , Poisson’s ratio ν and B / G rations of XFe 4 P 12 (X = Tb, Dy) at different pressures using LDA are found. The sound velocities and Debye temperature are too anticipated from elastic constants. Eventually, the fluctuations of the primitive cell volume, expansion coefficient α, bulk modulus B , heat capacity ( c p and c v ) Debye temperature θ D , and entropy S , at pressure 0–50 GPa and temperature between 0 and 3000 K are obtained.