Magnetic properties of stoichiometric and defective Co9S8

© 2018 the Owner Societies. In this paper, we present a detailed study of the stoichiometric and reduced Co9S8 pentlandite magnetic properties, based on density functional theory. We analyze both its geometry and electronic properties and show that only by the inclusion of the Hubbard term it is possible to correctly describe d-d splitting, which is necessary to accurately characterize the Co9S8 spin configuration and its antiferromagnetic nature. We also analyze the effect of sulfur vacancies and predict the formation of ferromagnetic clusters that give local ferromagnetic character to non-stoichiometric Co9S8, which may explain the contradictory experimental results reported in the literature.