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- W68465507 abstract "In this thesis we develop rigorous theoretical models for the simulation of the ironsulfides mackinawite, greigite and cubic FeS using both ab initio and interatomicpotential methods.The mineral mackinawite (tetragonal FeS) takes a layered PbO-type structure,with Fe atoms coordinated tetrahedrally to S ligands. We have used GGA+Ucalculations to show that the inter-layer interaction is very difficult to accuratelydescribe using this form of DFT, and instead a single-layer formulism is developedwhich allows the modelling of the electronic and magnetic properties of a single layerof mackinawite. These results are used to derive an interatomic potential toinvestigate the surfaces of this phase, and we use the calculated surface energies tosuccessfully reproduce the observed crystal morphology of mackinawite. The effect ofimpurity atoms in the interlayer sites is investigated, and it is found that thesecontribute considerably to the stabilisation of the mackinawite structure.Greigite (Fe3S4) is the iron sulfide analogue of the famous iron oxidemagnetite. We use spin-polarised GGA+U calculations to model the magnetic andelectronic structure of greigite, and this phase is found to be most accurately describedusing an applied Ueff value of 1 eV. Further calculations show that a Verwey-type lowtemperature transition in greigite is energetically unfavourable.Cubic FeS takes the cubic sphalerite structure at room temperature. A lowtemperature transition to an antiferromagnetic orthorhombic structure has beenobserved experimentally. GGA+U calculations demonstrate that applying a value forthe Hubbard Ueff parameter of 2 eV provides an excellent description of both the lowandhigh-temperature structures. It is found that the previously derived potential for mackinawite predicts the cubic FeS structure as well as non-spin-polarised GGA.The work described in this thesis has provided a greater understanding of theelectronic, magnetic and structural properties of these iron sulfides." @default.
- W68465507 created "2016-06-24" @default.
- W68465507 creator A5023115068 @default.
- W68465507 date "2010-02-28" @default.
- W68465507 modified "2023-09-23" @default.
- W68465507 title "Computer modelling studies of mackinawite, greigite and cubic FeS" @default.
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- W68465507 hasPublicationYear "2010" @default.
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