Role of vacancies and impurities in the ferromagnetism of semiconducting CaB6

TL;DR

This study uses ab initio calculations to show that boron vacancies, not impurities like carbon or oxygen, induce magnetic moments in CaB6, clarifying the origin of ferromagnetism in this material.

Contribution

It reveals that boron vacancies, rather than common impurities, are key to magnetic moment formation in CaB6, advancing understanding of ferromagnetism in semiconducting systems.

Findings

Boron vacancies create impurity bands near the Fermi level.

Impurities like carbon and oxygen do not significantly affect magnetism.

Vacancies lead to exchange splitting and magnetic moments.

Abstract

We investigate the influence of impurities and vacancies in the formation of 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 substitution in boron sublattice, usually expected as impurity in low purity borons, do not play significant role in the local moment formation. 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 exhibit finite exchange splitting and magnetic moment. All these results provide 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.