First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe₄P₁₂compound for thermoelectric applications

Abstract

2014) First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe 4 P 12 compound for thermoelectric applications, Molecular Simulation, 40:15, 1236-1243, Filled skutterudite compound PrFe 4 P 12 is studied using the full potential linear muffin-tin orbital method with the local density approximation for the exchange correlation potential to investigate the systematic trends for structural and elastic properties of the cubic PrFe 4 P 12 skutterudite. The calculated ground state quantities such as the lattice constant and internal free parameters are in fairly good agreement with the available experimental data. The elastic constants and their pressure dependence are obtained by calculating the total energy versus volume-conserving strains using the Mehl model. Pressure and temperature effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacity are obtained in the range of 0 -30 GPa and 0 -1000 K. Reduction of bulk modulus and Debye temperature with temperature essentially indicates the thermal softening of the rare earth-filled skutterudites lattice.

Electronic and thermoelectric properties of Nd-doped Ce-filled skutterudites

“…Also, the thermodynamic parameter such as the Debye temperature plays a crucial role in exploring and examining the lattice thermal conductivity of the material. So far, only the thermodynamic properties of U/Pr/Tb/Dy-based phosphide skutterudites have been thoroughly explored, [44][45][46] whereas vibrational studies are limited to La/Yb-based lanthanide-filled skutterudites 47,48 using experimental methods. Thus, along with the thermoelectric properties of the material, we have made an effort to understand the lattice dynamic and thermodynamic properties of the present alloys under the doping effect.…”

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

“…The calculated total energy was fitted to Murnaghan's equation of state [16]. We determined: the lattice constant a 0 , the bulk modulus B 0 and its pressure derivative B', y and z, which are summarized in Table 1 together with available experimental and theoretical values [17][18][19][20][21][22][23]. The lattice constant of CeRu 4 P 12 (8.0855Å) is significantly bigger than would be expected for trivalent Ce based on the values for CeOs 4 P 12 (8.0626Å) [20] and CeFe 4 P 12 (7.792Å) [24].…”