CaB6: a new semiconducting material for spin electronics
H. J. Tromp, P. van Gelderen, P. J. Kelly, G. Brocks, P. A. Bobbert
Abstract
Ferromagnetism was recently observed at unexpectedly high temperatures in La-doped CaB6. The starting point of all theoretical proposals to explain this observation is a semimetallic electronic structure calculated for CaB6 within the local density approximation. Here we report the results of parameter-free quasiparticle calculations of the single-particle excitation spectrum which show that CaB6 is not a semimetal but a semiconductor with a band gap of 0.8 eV. Magnetism in LaxCa1-xB6 occurs just on the metallic side of a Mott transition in the La-induced impurity band.
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