TY - JOUR
T1 - Magnetic properties of stoichiometric and defective Co9S8
AU - Fronzi, Marco
AU - Tawfik, Sherif Abdulkader
AU - Stampfl, Catherine
AU - Ford, Michael J.
N1 - Funding Information:
The authors gratefully acknowledge the financial support of the National Natural Science Foundation of China (No. 51323011), and the Australian Government through the Australian Research Council (ARC DP16010130). The theoretical calculations in this research were undertaken with the assistance of resources from the National Computational Infrastructure (NCI), which is supported by the Australian Government. The theoretical calculations in this work were also supported by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia.
Publisher Copyright:
© 2018 the Owner Societies.
PY - 2018
Y1 - 2018
N2 - 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.
AB - 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.
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U2 - 10.1039/c7cp06637f
DO - 10.1039/c7cp06637f
M3 - Article
C2 - 29308464
AN - SCOPUS:85041195875
SN - 1463-9076
VL - 20
SP - 2356
EP - 2362
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 4
ER -