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Magnetostructural effects in FeS troilite

Examination of magnetostructural effects in troilite (FeS) and pyrrhotite (Fe1-xS, with various ordered structures (Fe7S8)).

Environmental significance:

• sulphide waste from industry is a source of acid runoff and environmental degradation.
• sulphide deposition by bacteria in anoxic conditions can remove both sulphur and heavy metals (e.g. arsenic) from solution.
• planetary science: iron sulphides are candidate minerals in the composition of Mars.

Structure of troilite

• Current simulations are able to accurately reproduce the structure and properties of troilite
• Calculations on spin-polarised and non-spin-polarised FeS show that magnetostructural effects are significant
• The pressure induced phase transition to the MnP structure is predicted to occur at 3.9 Gpa