Abstract
Using a first-principles approach based on density-functional theory,the electronic, dielectric and dynamical properties of the skutteruditesCoSb3 and TlFeCo3Sb12 are studied. In particular, the electron localization tensor, static and dynamiceffective charges, static and optical dielectric constants and phonon dispersion curvesare computed. The Born effective charges are found to be significantly largerthan the static charges of the ions. Moreover, the static dielectric constant ofTlFeCo3Sb12 is found to be significantly larger than that ofCoSb3.The analysis of the phonon dispersion curves reveals a low-energy mode due to coupled vibrationsof Tl and Sb. This mode is at the origin of a well-defined peak in the phonon density of states ofTlFeCo3Sb12 and its mode effective charge is related to the increase of the dielectric constant inTlFeCo3Sb12. Our results are compared to recent experiments performed onCoSb3 and TlFeCo3Sb12, and differences between the lattice dynamics ofTlFeCo3Sb12 and other filled skutterudites are highlighted.
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