Ab-initio simulations of magnetic iron sulphides

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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

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