Magnetic Properties of FeS2 and CoS2

Miyahara, Syôhei; Teranishi, Teruo

doi:10.1063/1.1656326

Cited by 87 publications

(30 citation statements)

References 2 publications

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“…Their space groups are Pa3, F 43m and Fm3m, respectively. Experimentally, pyrite is diamagnetic indicating that Fe 2+ atoms are in the low spin state (Miyahara and Teranishi, 1968). The structural, electronic and vibrational properties of this mineral have already been investigated by a similar first-principles method (Blanchard et al, 2005).…”

Section: Structural and Vibrational Propertiesmentioning

confidence: 98%

Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study

Blanchard

Poitrasson

Méheut

et al. 2009

Geochimica et Cosmochimica Acta

183

122

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Section: Structural and Vibrational Propertiesmentioning

confidence: 98%

Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study

Blanchard

Poitrasson

Méheut

et al. 2009

Geochimica et Cosmochimica Acta

183

122

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“…The four minerals exhibit a rich diversity of magnetic properties: MnS 2 is an antiferromagnetic semiconductor (Hastings et al 1959), FeS 2 is a nonmagnetic semiconductor (Antonov et al 2008), CoS 2 is a ferromagnetic metal (Miyahara and Teranishi 1968;Antonov et al 2008), NiS 2 is an antiferromagnetic insulator (Antonov et al 2008). So for MnS 2 , CoS 2 , and NiS 2 , calculations were spin-polarized.…”

Section: Crystalline Structurementioning

confidence: 99%

First-principles study of sulfur isotope fractionation in pyrite-type disulfides

Liu

et al. 2014

American Mineralogist

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The sulfides are an important group of minerals. As a geochemical tracer, the sulfur isotope fractionation in sulfides can be used to analyze the ore-forming process and the ore-forming material source. Fe, Co, Ni, and Mn are the first row transition metals, and pyrite (FeS 2 ), cattierite (CoS 2 ), vaesite (NiS 2 ), and hauerite (MnS 2 ) crystallize in the pyrite-type structure. However, there are few studies on the sulfur isotope fractionation in these disulfides. So studying the isotope fractionation between them provides the opportunity to examine the various members of a structural group in which only the metal atom is changed, thereby providing information that permits a systematic development of concepts regarding sulfur isotope fractionation in transition-metal disulfides. In the present paper, the sulfur isotope fractionation parameters for pyrite, cattierite, vaesite, and hauerite with the pyrite-type structure have been calculated using first-principles methods based on density functional theory in the temperature range of 0-1000 °C. The structure parameters of these four minerals and the vibration frequencies of pyrite are in good agreement with previous experimental values. The metal-sulfur distance increases in the order FeS 2 , CoS 2 , NiS 2 , and MnS 2 , the sulfur-sulfur distance decreases in the order FeS 2 , CoS 2 , MnS 2 , and NiS 2 , these two sequences agree with the experimental results. Our calculations show that the order of heavy isotope enrichment is pyrite > cattierite > vaesite > hauerite. It seems that the sulfur isotope fractionation in disulfides depends mainly on the metal-sulfur bonds.

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“…45 We have performed tests to determine the lowest energy electronic structure by performing single point calculations at the experimental geometry with the Fe 2ϩ ions converged in either the high-spin ͑paramagnetic͒ or low-spin ͑diamagnetic͒ states. We find that the LDA, GGA and B3LYP calculations yield a diamagnetic ground state, lower in energy compared to the paramagnetic state by 17.0, 12.3 and 3.90 eV, respectively.…”

Section: A Electronic Structurementioning

confidence: 99%

First-principles studies of the structural and electronic properties of pyriteFeS2

et al. 2002

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We present a study of the structural and electronic properties of Pyrite FeS 2 performed using both localized basis set and plane wave first-principles calculations. Calculations performed using either Gaussian or plane wave basis sets yield results consistent with each other. Small differences in the computed geometries are shown to be due to the choice of pseudopotential employed in the plane wave calculations. The computed densities of states are relatively insensitive to the form of basis set and pseudopotential used. We find that density functional and hybrid approaches predict properties such as geometry and densities of states in good agreement with experiment but that the agreement between the results from Hartree-Fock ͑HF͒ calculations and experiment is poor. The reasons for the poor performance of HF theory in this system are examined and are found to be due to the neglect of electronic correlation.

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Magnetic Properties of FeS2 and CoS2

Cited by 87 publications

References 2 publications

Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study

Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study

First-principles study of sulfur isotope fractionation in pyrite-type disulfides

First-principles studies of the structural and electronic properties of pyriteFeS2

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