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dc.contributor.authorWright, Kathleen
dc.contributor.authorWells, S.
dc.contributor.authorAlfe, A.
dc.contributor.authorBlanchard, L.
dc.contributor.authorBrodholt, J.
dc.contributor.authorCatlon, R.
dc.contributor.authorCalleja, M.
dc.contributor.authorPrice, D.
dc.contributor.authorTyler, R.
dc.identifier.citationWright, Kathleen and Wells, S. and Alfe, D. and Blanchard, L. and Brodholt, J. and Catlon, R. and Calleja, M. and Price, D. and Tyler, R.. 2005. Ab-initio simulations of magnetic iron sulphides. Molecular Simulation 31 (5): 379-384.

We present the results of simulations, using density functional theory (DFT) with generalized gradient corrections (GGA), on the troilite (FeS), pyrrhotite (Fe12xS) and MnP phases of FeS. The values obtained for the cell parameters and c/a ratio of troilite accurate to within 1% of those determined by experiment, a significant improvement on previous simulations. Energy volume curves for FeS in the troilite and MnP structures indicate a pressure-induced transition at 4 GPa (experimentally observed at 3.4 GPa). Comparison of spin-polarised and non-spin-polarised simulations of the troilite structure demonstrate the significance of magnetostructural effects in determining the c/a ratio and shed light on the magnetic and volume collapse of FeS on its transition from the MnP to a monoclinic structure at 6.7 GPa. Simulations of different (001) surface terminations of troilite indicate that stable surfaces are characterised by triangles of iron atoms "capped" with a sulphur atom.

dc.publisherTaylor & Francis Ltd
dc.subjectGeneralized gradient corrections
dc.subjectDensity functional theory
dc.titleAb-initio simulations of magnetic iron sulphides
dc.typeJournal Article
dcterms.source.titleMolecular Simulation

This is an electronic version of an article published in Wright, Kathleen and Wells, S. and Alfe, D. and Blanchard, L. and Brodholt, J. and Catlon, R. and Calleja, M. and Price, D. and Tyler, R. (2005) Ab-initio simulations of magnetic iron sulphides, Molecular Simulation 31(5):379-384.


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curtin.accessStatusFulltext not available
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science

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