First-principles studies of the structural and electronic properties of pyrite<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">FeS</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Muscat, J.; Hung, Andrew; Russo, Salvy P.; Yarovsky, Irene

doi:10.1103/physrevb.65.054107

Cited by 67 publications

(49 citation statements)

References 61 publications

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“…Regular GGA-PBE calculations usually underestimate the lattice constant and band gap of pyrite crystals; some previous calculations even predicted a metallic rather than a semiconducting state for bulk pyrite. 42,43 More sophisticated schemes such as the hybridized exchange-correlation functional (HSE06) 44 or Hubbard U correction 45 are therefore needed for reliable studies of pyrite systems. In this work, we examined both HSE06 and GGA+U schemes and found that the latter, with U = 2 eV for Fe d-orbitals, is more appropriate for the correct description of electronic properties of bulk pyrite.…”

Section: Resultsmentioning

confidence: 99%

First-principles studies of the electronic properties of native and substitutional anionic defects in bulk iron pyrite

Zhang

Law

et al. 2012

Phys. Rev. B

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Abstract. Systematic spin-polarized density functional theory (DFT) calculations were performed to investigate the formation energies of native and substitutional anionic point defects in iron pyrite (FeS 2 ) and their impact on bulk electronic structure. A detailed analysis indicates that neutral sulfur and iron vacancies do not act as efficient donors or acceptors. We find that substitutional oxygen does not induce gap states in pyrite and can actually passivate gap states created by sulfur vacancies. Most group V and VII impurities create mid-gap states and produce spin polarization. In particular, Cl and Br are shallow donors that introduce delocalized spin-polarized electrons for potential use in photovoltaic and spintronics applications.

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Section: Resultsmentioning

confidence: 99%

First-principles studies of the electronic properties of native and substitutional anionic defects in bulk iron pyrite

Zhang

Law

et al. 2012

Phys. Rev. B

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“…The importance of correlation effects in iron systems has also been highlighted in recent studies of FeS 2 where it was reported that the poor description of the structure and electronic properties of this material was due to the failure of HF theory to describe the low-spin Fe 2+ ion. 36 The inclusion of correlation effects, through DFT, hybrid functionals ͑B3LYP͒ or a posteriori correlation corrections resulted in much improved structural parameters.…”

Section: Discussionmentioning

confidence: 99%

Structure and properties of ilmenite from first principles

et al. 2005

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The electron structure, magnetic, structural, and elastic properties of ilmenite ͑FeTiO 3 ͒ are computed within a hybrid density functional formalism. The computed properties are found to be very sensitive to the treatment of electronic exchange and correlation; Hartree-Fock and generalized gradient approximation calculations are performed for comparison. Within the hybrid formalism a qualitatively correct description of the ground-state electronic structure is obtained. Predicted geometric and elastic parameters are in close agreement with experiment as is the charge transfer excitation energy. The essential features of this functional are its treatment of the electronic self interaction and its reasonable estimate of the pair correlation energy of the doubly occupied Fe-d orbital.

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“…15 It has also been employed very successfully in the past to accurately describe the bulk, surface and electronic properties of numerous minerals. [16][17][18] Pyrite itself has received much attention from computational methods, including DFT [19][20][21] and interatomic potential based studies. 22 In contrast, theoretical studies involving the marcasite phase are very limited, with one study comparing the thermodynamics of arsenic incorporation into pyrite and marcasite.…”

Section: Methodsmentioning

confidence: 99%

Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

et al. 2010

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The performance of density functional theory (DFT) has been widely examined with regard to its ability to predict the properties of minerals, though less attention has been given to the correct determination of the relative stability of structurally similar polymorphs. Here a detailed examination is performed of the numerical and theoretical factors that may influence the structure and relative energetics of two such polymorphs of iron disulfide, namely pyrite and marcasite, within density functional theory. Both the local density approximation and commonly used generalized gradient approximation exchange-correlation functionals, such as PBE, are found to predict that marcasite is more stable than pyrite, at variance with experiment. Allowing for the zero point energy of vibration fails to remedy this discrepancy. While inclusion of a 2 sufficiently large Hubbard U parameter for iron is found to reverse the stability, this comes at the expense of a very poor description of other properties. Examination of three generalized gradient approximations developed specifically for the solid-state, namely AM05, Wu-Cohen and PBEsol, demonstrates that all of these functionals offer a superior description of the structures and relative energies of pyrite and marcasite through correctly predicting that the former is the ground state phase at ambient conditions.

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

Cited by 67 publications

References 61 publications

First-principles studies of the electronic properties of native and substitutional anionic defects in bulk iron pyrite

First-principles studies of the electronic properties of native and substitutional anionic defects in bulk iron pyrite

Structure and properties of ilmenite from first principles

Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

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