Electronic structure and properties of FeS₂ with the space groups of Pa3 and P1

Abstract

The electronic structure and properties of FeS₂ with the space groups of Pa3 and P1 were studied by the density functional theory. The generalized-gradient approximation exchange-correlation functional was used in conjunction with a plane wave-ultrasoft pseudopotential representation. Calculation results show that differences are observed in electronic structures and properties between Pa3 and P1 crystals. The band gap and energy loss of P1 are smaller than those of Pa3 crystal, while the dielectric constant, conductivity, refractive index, extinction coefficient, and intensity of optical absorption of P1 are larger than those of Pa3. These behaviors are attributed to the differences in symmetry, atomic arrangement, and Mulliken bond population of each unit for Pa3 and P1 crystals.

Keywords

pyrites / electronic structure / optical properties / crystal structure / density functional theory

References

[1] Rand DAJ. Oxygen reduction on sulphide minerals: Part III. Comparison of activities of various copper, iron, lead and nickel mineral electrodes. J. Electroanal. Chem. Interfacial Electrochem., 1977, 83(1): 19.

[2] Ahlberg E, Broo AE. Oxygen reduction at sulphide minerals: 1. A rotating ring disc electrode (RRDE) study at galena and pyrite. Int. J. Miner. Process., 1996, 46(1–2): 73.

[3] Brooks DG, Guin JA, Curtis CW, Placek TD. Pyrite catalysis of coal liquefaction, hydrogenation, and intermolecular hydrogen transfer reactions. Ind. Eng. Chem. Process Des. Dev., 1983, 22(3): 343.

[4] Susac D, Zhu L, Teo M, Sode A, Wong KC, Wong PC, Parsons RR, Bizzotto D, Mitchell KAR, Campbell SA. Characterization of FeS₂-Based thin films as model catalysts for the oxygen reduction reaction. J. Phys. Chem. C, 2007, 111(50): 18715.

[5] Acta Phys. Sin., 2011, 60(9)

[6] Li YQ, Chen JH, Chen Y, Guo J. Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite. Trans. Nonferrous Met. Soc. China, 2011, 21(8): 1887.

[7] Li YQ, Chen JH, Chen Y. Electronic structures and flotation behavior of pyrite containing vacancy defects. Acta Phys. Chim. Sin., 2010, 26(5): 1435.

[8] Zeng Y, Holzwarth NAW. Density-functional calculation of the electronic structure and equilibrium geometry of iron pyrite (FeS₂). Phys. Rev. B, 1994, 50(12): 8214.

[9] Schlegel A, Wachter P. Optical properties, phonons and electronic structure of iron pyrite (FeS₂). J. Phys. C, 1976, 9, 3363.

[10] Sithole HM, Ngoepe PE, Wright K. Atomistic simulation of the structure and elastic properties of pyrite (FeS₂) as a function of pressure. Phys. Chem. Miner., 2003, 30(10): 615.

[11] Payne MC, Teter MP, Allan DC, Arias TA, Joannopoulos JD. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys., 1992, 64(4): 1045.

[12] Perdew JP, Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B, 1992, 45(23): 13244.

[13] Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B, 1990, 41(11): 7892.

[14] Phys. Rev. B, 2005, 71(8)

[15] Rieder M, Crelling JC, Šustai O, Dräbek M, Weiss Z, Klementová M. Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, Czech Republic. Int. J. Coal Geol., 2007, 71, 115.

[16] Bayliss P. Crystal structure refinement of a weakly anisotropic pyrite. Am. Mineral., 1977, 62, 1168.

[17] Anismov VI, Aryasetiawan F, Lichtenstein AI. First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method. J. Phys. Condens. Matter, 1997, 9(4): 767.

[18] Huang K, Han RQ. Solid State Physics, 1988, Beijing, Higher Education Press, 439.

[19] Guo SH. Electrodynamics, 1997 2nd Ed. Beijing, Higher Education Press, 335.

[20] Fan JP, Liu HM, Tian Q. The imaginary part of dielectric function and the absorption coefficient. Coll. Phys., 2009, 28(3): 24.