Phonon-related properties of the rear-earth filled skutterides.

In our recent work, we presented a comprehensive study of the electronic structure and Fermi surface of a series of rare-earth filled skutterudites. This has shed more light on superconductivity and thermoelectric properties of these systems. With ab initio optimised unit-cell geometries and electronic structure at hand, the phonon-related properties are only one-step away, rendering studies of nuclear quantum dynamics a low-hanging fruit. Capitalising on this pre-existing body of computational work, hereby we propose to employ it even further and provide a critical appraisal and benchmarking of the phonon-related properties of the rear-earth filled skutterides, RPt4Ge12 with R = La, Ce, and Pr. The primary aim of this proposal is to exploit the correlation between atom-projected vibrational densities of states and thermoelectric figure of merit of rare-earth skutterides.