Electric anomalies at the phase transition in FeS

Gosselin, J. R.; Townsend, M. G.; Tremblay, R.

doi:10.1016/0038-1098(76)90922-4

Cited by 69 publications

(41 citation statements)

References 14 publications

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“…Sphalerite is a wide gap semiconductor with measured direct band gap of 3.72 eV (Tran et al 1997), whereas troilite has a very narrow experimental gap of ~0.04 eV (Gosselin et al 1976). The calculated band gap for sphalerite in the present work is 2.65 eV.…”

Section: Pure Phasesmentioning

confidence: 48%

A first principles study of the distribution of iron in sphalerite

Wright

Gale

2010

Geochimica et Cosmochimica Acta

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Abstract.Quantum mechanical techniques, based on density functional theory, have been used to study the distribution of iron impurities in sphalerite (ZnS) at compositions ranging from 3.125 to 12.5 mol% FeS. Our results show that iron is most easily incorporated by direct substitution onto the zinc site and that energies for solution reactions involving FeS are exothermic when the system is zinc deficient. Furthermore, there appears to be a small driving force for the formation of bound Fe-Fe pairs at low iron concentrations, though there is no particular preference found for larger clusters of iron. The influence of iron on the sphalerite cell parameter is shown to be sensitive to the presence of Fe-Fe pairs and to the degree of sample non-stoichiometry.3

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Section: Pure Phasesmentioning

confidence: 48%

A first principles study of the distribution of iron in sphalerite

Wright

Gale

2010

Geochimica et Cosmochimica Acta

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“…[48] This agrees with an experimental estimate of the activation energy (40 meV). [49] A comparison between the experimental and theoretical spectral functions is shown in Fig. 3.…”

Section: Dft+dmft Results and Discussionmentioning

confidence: 99%

Suppression of magnetism under pressure in FeS: A DFT+DMFT study

et al. 2017

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We investigate the evolution of the magnetic properties in FeS under pressure, and show that these cannot be explained solely in terms of the spin state transition from a high to low spin state due to an increase of the crystal field. Using a combination of density functional theory and dynamical mean field theory (DFT+DMFT), our calculations show that at normal conditions the Fe 2+ ions are in the 3d 6 high spin (S = 2) state, with some admixture of a 3d 7 L (S = 3/2) configuration, where L stands for the ligand hole. Suppressing the magnetic moment by uniform compression is related to a substantial increase in electron delocalization and occupation of several lower spin configurations. The electronic configuration of Fe ions cannot be characterized by a single ionic state, but only by a mixture of the 3d 7 L, 3d 8 L 2 , and 3d 9 L 3 configurations at pressures ∼ 7.5 GPa. The local spin-spin correlation function shows well-defined local magnetic moment, corresponding to a large lifetime in the high spin state at normal conditions. Under pressure FeS demonstrates a transition to a mixed state with small lifetimes in each of the spin configurations.

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“…Stoichiometric iron sulfide (FeS) adopts the trollite structure, with antiferromagnetic properties at room temperature and undergoes transition into the NiAs-type structure above 120 1C, which includes the pyrrhotites (Fe 1 À x S) and Fe 7 S 8 [7,8]. Due to Fe vacancy ordering, many pyrrhotites (Fe 1 À x S) give a range of compositions with superstructures and interesting magnetic and electrical properties [9,10].…”

Section: Introductionmentioning

confidence: 99%