Ab-initio simulations of magnetic iron sulphides

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...

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Bibliographic Details
Main Authors: Wright, Kathleen, Wells, S., Alfe, A., Blanchard, L., Brodholt, J., Catlon, R., Calleja, M., Price, D., Tyler, R.
Format: Journal Article
Published: Taylor & Francis Ltd 2005
Subjects:
Pyrrhotite
Troilite
Generalized gradient corrections
Density functional theory
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

Internet

http://www.journalsonline.tandf.co.uk/openurl.asp?genre+article&id=doi:10.1080/08927020500066361
http://hdl.handle.net/20.500.11937/19200

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