Abstract
We investigate the influence of impurities and vacancies in the formation of the magnetic moment in CaB6 using full-potential ab initio band structure calculations. CaB6 is found to be a band insulator with a band gap of about 0.2 eV. The calculated results indicate that carbon and oxygen substitutions in boron sublattice, usually expected as impurity in low-purity borons, do not play a significant role in the local moment formation. The boron vacancy in the boron sublattice, on the other hand, leads to the formation of an impurity band in the vicinity of the Fermi level, which exhibits finite exchange splitting and magnetic moment. All these results provide a remarkable representation of the experimental results. This finding of the role of vacancies in the sublattice responsible for electronic conduction is an important revelation in the understanding of ferromagnetism in the diluted electron system.