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

The physical properties of TbFe4P12 and DyFe4P12 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 v and B/G rations of XFe4P12 (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 alpha, bulk modulus B, heat capacity (c(p) and c(v)) Debye temperature theta(D), and entropy S, at pressure 0-50 GPa and temperature between 0 and 3000 K are obtained. (C) 2016 Elsevier GmbH. All rights reserved.