142 research outputs found
Magnetism in CoFeSb skutterudites from density functional theory
We have investigated the electronic and magnetic properties of CoFeSb 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, CoFeSb is ferromagnetic with an atomic moment which increases
asymptotically towards about 1 /Fe and a non-zero Curie temperature
which reaches 70 K for FeSb. 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
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