Magnetism in Co$_{1-{\rm x}}$Fe$_{\rm x}$Sb$_{3}$ skutterudites from density functional theory

Abstract

We have investigated the electronic and magnetic properties of Co$_{1-{\rm x}}$Fe$_{\rm x}$Sb$_{3}$ skutterudites from density functional theory and Monte Carlo simulations. We find that above a certain threshold in the Fe concentration, somewhere between x=0.125 and x=0.25, Co$_{1-{\rm x}}$Fe$_{\rm x}$Sb$_{3}$ is ferromagnetic with an atomic moment which increases asymptotically towards about 1 $\mu_{B}$/Fe and a non-zero Curie temperature which reaches 70 K for FeSb$_{3}$. Ferromagnetism is favored due to a Stoner instability in the electronic structure, where a large density of states at the Fermi-level makes it favorable to form the ferromagnetic ground state.