English

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

Materials Science 2015-12-17 v1

Abstract

We have investigated the electronic and magnetic properties of Co1x_{1-{\rm x}}Fex_{\rm x}Sb3_{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, Co1x_{1-{\rm x}}Fex_{\rm x}Sb3_{3} is ferromagnetic with an atomic moment which increases asymptotically towards about 1 μB\mu_{B}/Fe and a non-zero Curie temperature which reaches 70 K for FeSb3_{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.

Keywords

Cite

@article{arxiv.1512.05124,
  title  = {Magnetism in Co$_{1-{\rm x}}$Fe$_{\rm x}$Sb$_{3}$ skutterudites from density functional theory},
  author = {Mikael Råsander and Lars Bergqvist},
  journal= {arXiv preprint arXiv:1512.05124},
  year   = {2015}
}