First-principles studies of electronic, transport and bulk properties of pyrite FeS}$_{\mathrm{\mathbf{2}}}$

ORAL

Abstract

We present results of ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of pyrite FeS$_{\mathrm{2}}$. We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism, following the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method requires successive, self consistent calculations with increasing basis sets to reach the ground state of the system under study. We report the band structure, the band gap, total and partial densities of states, effective masses, and the bulk modulus.

*Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

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Authors

  • Augustine Mbolle

    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, 70810, USA.

  • Augustine Mbolle

    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, 70810, USA.

  • Yuriy Malozovsky

    • Department of Physics Southern University and A&M College, Baton Rouge, LA 70813
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, 70810, USA.

  • Lashounda Franklin

    • Department of Physics Southern University and A&M College, Baton Rouge, LA 70813
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, 70810, USA.

  • Diola Bagayoko

    • Department of Physics Southern University and A&M College, Baton Rouge, LA 70813
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, 70810, USA.