Electronic Structure and Lattice Dynamics in the FeSb$_{3}$ Skutterudite from Density Functional Theory

Abstract

We have performed density functional calculations of the electronic structure and lattice dynamics of the binary skutterudite FeSb$_{3}$. We find that the ground state of FeSb$_{3}$ is a near semi-metallic ferromagnet with $T_{c}=175$~K. Furthermore, we find that FeSb$_{3}$ is softer than CoSb$_{3}$ based on an analysis of the relation of the elastic constants and the shape of the phonon density of states in the two systems, which is in agreement with experimental observation. Based on these observations we find it plausible that FeSb$_{3}$ will have a lower thermal conductivity than CoSb$_{3}$. Additionally, our calculations indicate that FeSb$_{3}$ may be stable towards decomposition into FeSb$_{2}$ and Sb. Furthermore, for ferromagnetic FeSb$_{3}$ we obtain real-valued phonon frequencies and also a $c_{44}$ greater than zero, indicating that the system is mechanically as well as dynamically stable.