A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4

Roldan, Alberto; Santos‐Carballal, David; Leeuw, Nora H. de

doi:10.1063/1.4807614

Cited by 82 publications

(74 citation statements)

References 69 publications

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“…The K 0 of FIM-SP phase is in agreement with previous calculation of 62.8 GPa42. A smaller K 0 of FIM-CS phase, 46.6 GPa, compared to that of FIM-SP phase is obtained in our calculations.…”

Section: Discussionsupporting

confidence: 92%

“…Figure 2 displays the net and individual sub-lattice magnetic moments as a function of pressure, respectively, where the available experimental and theoretical data at ambient pressure are included for comparison384042. The calculated sub-lattice magnetic moments of SP-type Fe 3 S 4 at ambient pressure are −3.12 μ B (m A ) and 3.30 μ B (m B ), indicating a ferrimagentic structure in agreement with the data obtained by NPD38.…”

Section: Resultssupporting

confidence: 70%

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Pressure-induced structural and spin transitions of Fe3S4

Huang

Kang

et al. 2017

Sci Rep

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Greigite (Fe3S4), isostructural with Fe3O4 has recently attracted great scientific interests from material science to geology due to its complicated structure and electronic and magnetic configurations. Here, an investigation into the structural, magnetic and electronic properties of Fe3S4 under high pressure has been conducted by first-principle calculations based on density functional theory. The results show that a first-order phase transition of Fe3S4 would occur from the inverse spinel (SP) structure to the Cr3S4-type (CS) structure at 3.4 GPa, accompanied by a collapse of 9.7% in the volume, a redistribution of iron cations, and a half-metal to metal transition. In the CS-Fe3S4, Fe2+ located at octahedral environment firstly undergoes a transition from high-spin (HS) state to low-spin (LS) state at 8.5 GPa and Fe3+ subsequently does at 17 GPa. The Equation of State for different phases of Fe3S4 are also determined. Our results not only give some clues to explore novel materials by utilizing Fe3S4 but also shed light on the fundamental information of Fe3O4, as well as those of other SP-AB2X4 compounds.

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“…The K 0 of FIM-SP phase is in agreement with previous calculation of 62.8 GPa42. A smaller K 0 of FIM-CS phase, 46.6 GPa, compared to that of FIM-SP phase is obtained in our calculations.…”

Section: Discussionsupporting

confidence: 92%

Section: Resultssupporting

confidence: 70%

Pressure-induced structural and spin transitions of Fe3S4

Huang

Kang

et al. 2017

Sci Rep

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“…Here, we experimentally explore the prediction made from first principle calculations that, like magnetite, [2][3][4] greigite is a half metal. [5][6][7] Because Fe 3 S 4 has low metastability, few studies have successfully investigated its characteristics. For example, Fe 3 S 4 is unstable at high temperatures even in an argon atmosphere 2 and easily converts to Fe 7 S 8 at temperatures over 240 C; 8 the crystal structures of most iron sulfides Fe 1Àx S are rather complicated.…”

Section: Introductionmentioning

confidence: 99%

Fabrication and characterization of nanostructured Fe3S4, an isostructural compound of half-metallic Fe3O4

Xia

Zhang

et al. 2015

Journal of Applied Physics

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High-purity, well-crystallized spinel Fe3S4 nanoplatelets were synthesized by the hydrothermal method, and the saturation magnetic moment of Fe3S4 was measured at 1.83 μB/f.u. The temperature-dependent resistivity of Fe3S4 was metallic-like for T < 180 K: room-temperature resistivity was measured at 7.711 × 103 μΩ cm. The anomalous Hall conductivity of Fe3S4 decreased with increasing longitudinal conductivity, in sharp contrast with the accepted theory of the anomalous Hall effect in a dirty-metal regime. Furthermore, negligible spin-dependent magnetoresistance was observed. Band structure calculations confirmed our experimental observations that Fe3S4 is a metal and not a half metal as expected.

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“…Greigite (Fe 3 S 4 ) is an inverse spinel-structured sulfide mineral analogue to the magnetite [35], whose structure contains two kind of Fe atoms: octahedral (Fe B ) and tetrahedral (Fe A ) [35,42]. The high-spin alignment is antiparallel, leading to a half metallic character, owing to the presence of Fe(II) in the octahedral sites [43].…”

Section: Computational Detailsmentioning

confidence: 99%

“…The initial magnetic moments were described with high-spin distributions in both types of Fe, i.e. octahedral (B) and tetrahedral (A) Fe in the Fe A (Fe B ) 2 S 4 spinel structure, by a ferrimagnetic orientation [35]. We employed Monkhorst–Pack grids of 4×4×1 K-points for Fe 3 S 4 {001} and 5×5×1 K-points for Fe 3 S 4 {011} and Fe 3 S 4 {111}, which ensures electronic and ionic convergence [56].…”

Section: Computational Detailsmentioning

confidence: 99%

Catalytic water dissociation by greigite Fe₃S₄surfaces: density functional theory study

Roldán

Leeuw

2016

Proc. R. Soc. A.

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The iron sulfide mineral greigite, Fe3S4, has shown promising capability as a hydrogenating catalyst, in particular in the reduction of carbon dioxide to produce small organic molecules under mild conditions. We employed density functional theory calculations to investigate the {001},{011} and {111} surfaces of this iron thiospinel material, as well as the production of hydrogen ad-atoms from the dissociation of water molecules on the surfaces. We systematically analysed the adsorption geometries and the electronic structure of both bare and hydroxylated surfaces. The sulfide surfaces presented a higher flexibility than the isomorphic oxide magnetite, Fe3O4, allowing perpendicular movement of the cations above or below the top atomic sulfur layer. We considered both molecular and dissociative water adsorption processes, and have shown that molecular adsorption is the predominant state on these surfaces from both a thermodynamic and kinetic point of view. We considered a second molecule of water which stabilizes the system mainly by H-bonds, although the dissociation process remains thermodynamically unfavourable. We noted, however, synergistic adsorption effects on the Fe3S4{001} owing to the presence of hydroxyl groups. We concluded that, in contrast to Fe3O4, molecular adsorption of water is clearly preferred on greigite surfaces.

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A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4

Cited by 82 publications

References 69 publications

Pressure-induced structural and spin transitions of Fe3S4

Pressure-induced structural and spin transitions of Fe3S4

Fabrication and characterization of nanostructured Fe3S4, an isostructural compound of half-metallic Fe3O4

Catalytic water dissociation by greigite Fe₃S₄surfaces: density functional theory study

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A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4

Cited by 82 publications

References 69 publications

Pressure-induced structural and spin transitions of Fe3S4

Pressure-induced structural and spin transitions of Fe3S4

Fabrication and characterization of nanostructured Fe3S4, an isostructural compound of half-metallic Fe3O4

Catalytic water dissociation by greigite Fe3S4surfaces: density functional theory study

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Catalytic water dissociation by greigite Fe₃S₄surfaces: density functional theory study