Magnetic properties of stoichiometric and defective Co<inf>9</inf>S<inf>8</inf>

Fronzi, M; Tawfik, SA; Stampfl, C; Ford, MJ

Magnetic properties of stoichiometric and defective Co<inf>9</inf>S<inf>8</inf>

Fronzi, M

Tawfik, SA

Stampfl, C Ford, MJ

Permalink

Publication Type:: Journal Article
Citation:: Physical Chemistry Chemical Physics, 2018, 20 (4), pp. 2356 - 2362
Issue Date:: 2018-01-01

Open Access

Copyright Clearance Process

Recently Added
In Progress
Open Access

This item is open access.

Adobe PDF

Download Accepted ManuscriptAdobe PDF (1.3 MB)

View on publisher's site

View statistics

Full metadata record

Field	Value	Language
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216	en_US
dc.contributor.author	Tawfik, SA https://orcid.org/0000-0003-3592-1419	en_US
dc.contributor.author	Stampfl, C	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2018-01-01	en_US
dc.identifier.citation	Physical Chemistry Chemical Physics, 2018, 20 (4), pp. 2356 - 2362	en_US
dc.identifier.issn	1463-9076	en_US
dc.identifier.uri	http://hdl.handle.net/10453/130672
dc.description.abstract	© 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.	en_US
dc.relation.ispartof	Physical Chemistry Chemical Physics	en_US
dc.relation.isbasedon	10.1039/c7cp06637f	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	Magnetic properties of stoichiometric and defective Co<inf>9</inf>S<inf>8</inf>	en_US
dc.type	Journal Article
utslib.citation.volume	4	en_US
utslib.citation.volume	20	en_US
utslib.for	030605 Solution Chemistry	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	4	en_US
pubs.publication-status	Published	en_US
pubs.volume	20	en_US

Abstract:

© 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.

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/130672