Ab-initio simulations of magnetic iron sulphides
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...
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
Taylor & Francis Ltd
2005
|
| Subjects: | |
| Online Access: | http://www.journalsonline.tandf.co.uk/openurl.asp?genre+article&id=doi:10.1080/08927020500066361 http://hdl.handle.net/20.500.11937/19200 |
| _version_ | 1848749964537102336 |
|---|---|
| author | Wright, Kathleen Wells, S. Alfe, A. Blanchard, L. Brodholt, J. Catlon, R. Calleja, M. Price, D. Tyler, R. |
| author_facet | Wright, Kathleen Wells, S. Alfe, A. Blanchard, L. Brodholt, J. Catlon, R. Calleja, M. Price, D. Tyler, R. |
| author_sort | Wright, Kathleen |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T07:29:18Z |
| format | Journal Article |
| id | curtin-20.500.11937-19200 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:29:18Z |
| publishDate | 2005 |
| publisher | Taylor & Francis Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-192002019-02-19T04:26:39Z Ab-initio simulations of magnetic iron sulphides Wright, Kathleen Wells, S. Alfe, A. Blanchard, L. Brodholt, J. Catlon, R. Calleja, M. Price, D. Tyler, R. Pyrrhotite Troilite Generalized gradient corrections Density functional theory 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. 2005 Journal Article http://hdl.handle.net/20.500.11937/19200 http://www.journalsonline.tandf.co.uk/openurl.asp?genre+article&id=doi:10.1080/08927020500066361 Taylor & Francis Ltd restricted |
| spellingShingle | Pyrrhotite Troilite Generalized gradient corrections Density functional theory Wright, Kathleen Wells, S. Alfe, A. Blanchard, L. Brodholt, J. Catlon, R. Calleja, M. Price, D. Tyler, R. Ab-initio simulations of magnetic iron sulphides |
| title | Ab-initio simulations of magnetic iron sulphides |
| title_full | Ab-initio simulations of magnetic iron sulphides |
| title_fullStr | Ab-initio simulations of magnetic iron sulphides |
| title_full_unstemmed | Ab-initio simulations of magnetic iron sulphides |
| title_short | Ab-initio simulations of magnetic iron sulphides |
| title_sort | ab-initio simulations of magnetic iron sulphides |
| topic | Pyrrhotite Troilite Generalized gradient corrections Density functional theory |
| url | http://www.journalsonline.tandf.co.uk/openurl.asp?genre+article&id=doi:10.1080/08927020500066361 http://hdl.handle.net/20.500.11937/19200 |