Magnetism in Co$_{1-{\rm x}}$Fe$_{\rm x}$Sb$_{3}$ skutterudites from density functional theory
File(s)
Published version
Author(s)
Råsander, M
Bergqvist, L
Type
Working Paper
Abstract
We have investigated the electronic and magnetic properties of Co$_{1-{ m x}}$Fe$_{ m x}$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$_{1-{ m x}}$Fe$_{ m x}$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.
Copyright Statement
© 2015 The Authors
Identifier
http://arxiv.org/abs/1512.05124v1
Subjects
cond-mat.mtrl-sci