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Electronic and magnetic structure of Fe3S4: GGA+U investigation

Devey, AJ; Grau-Crespo, R; de Leeuw, NH; (2009) Electronic and magnetic structure of Fe3S4: GGA+U investigation. PHYS REV B , 79 (19) , Article 195126. 10.1103/PhysRevB.79.195126.

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The electronic and magnetic behavior of the iron sulphide mineral greigite (Fe3S4) is studied using ab initio density-functional theory in the generalized gradient approximation (GGA) with the on-site Hubbard U-eff parameter (GGA+U). The effect of the Hubbard correction is investigated and is found to be a necessary requirement for the accurate description of both the unit cell structure and the magnetic moment. A ferrimagnetic normal-spinel structure is found when U-eff=0 eV, while for all values of U-eff>0 eV an inverse spinel structure is predicted, in agreement with experiment. For low values of U-eff (0 < U-eff < 4 eV) the predicted electronic structure corresponds to that of a semimetal, with semimetallicity arising from electron hopping between ferric and ferrous Fe on octahedral sites. For values of U-eff >= 4 eV the S atoms are found to oxidize the ferrous octahedral sites Fe to the ferric state. To determine whether GGA+U predicts a stable monoclinic form of greigite arising from a Verwey-type low-temperature transition, analogous to that seen in magnetite, a monoclinic form of greigite is postulated. It is found that such a phase is stable, with an electronic band-gap opening up for values of U-eff >= 2 eV, but is energetically unfavorable when compared with the spinel phase for all U-eff values tested. It is argued that an accurate description of all the properties of greigite requires a U-eff value of approximately 1 eV.

Type: Article
Title: Electronic and magnetic structure of Fe3S4: GGA+U investigation
DOI: 10.1103/PhysRevB.79.195126
Keywords: ab initio calculations, density functional theory, electronic structure, energy gap, ferrimagnetic materials, Hubbard model, iron compounds, lattice constants, magnetic moments, magnetic structure, magnetic transitions, DENSITY-FUNCTIONAL THEORY, SEDIMENTARY GREIGITE FE3S4, INITIO MOLECULAR-DYNAMICS, TRANSITION-METAL SULFIDES, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, IRON, MACKINAWITE, MOSSBAUER, EXCHANGE
URI: http://discovery.ucl.ac.uk/id/eprint/129545
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