Abstract
We carried out an ab␣initio study of structural, electronic, thermodynamic, and thermoelectric properties of the lanthanum-filled skutterudite, LaNi4Sb12. Generalized gradient approximation and modified Becke–Johnson potentials were employed for the exchange–correlation potential. The electronic structure calculations display the metallic behavior of the compound. The alloy offers low lattice thermal conductivity along with a high Seebeck coefficient with a value of − 158 (μVK−1) at room temperature. The effect of high pressure and temperature on thermal properties like thermal expansion coefficient, heat capacity, and Gruneisen parameter are also investigated by means of a quasi-harmonic Debye model. The large Seebeck coefficient and high power factor exhibited by LaNi4Sb12 make it an attractive candidate for thermoelectric materials.
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