Magnetic properties of stoichiometric and defective Co9S8

Fronzi, M, Abbas, S, Stampfl, C and Ford, M 2018, 'Magnetic properties of stoichiometric and defective Co9S8', Physical Chemistry Chemical Physics, vol. 20, no. 4, pp. 2356-2362.

Document type: Journal Article
Collection: Journal Articles

Title Magnetic properties of stoichiometric and defective Co9S8
Author(s) Fronzi, M
Abbas, S
Stampfl, C
Ford, M
Year 2018
Journal name Physical Chemistry Chemical Physics
Volume number 20
Issue number 4
Start page 2356
End page 2362
Total pages 7
Publisher Royal Society of Chemistry
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 dd 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.
Subject Electronic and Magnetic Properties of Condensed Matter; Superconductivity
Condensed Matter Modelling and Density Functional Theory
Radiation and Matter
DOI - identifier 10.1039/C7CP06637F
Copyright notice © the Owner Societies 2018
ISSN 1463-9084
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