Magnetic properties of stoichiometric and defective Co9S8

Marco Fronzi, Sherif Abdulkader Tawfik, Catherine Stampfl, Michael J. Ford

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2356-2362
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number4
DOIs
Publication statusPublished - 2018
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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