DFT Predictions of Electronic, Transport, and Bulk Properties of Cubic Antifluorite A$_{\mathrm{\mathbf{2}}}${B Compounds (A}$=${ Li, Na, B}$=${ O,S,Se) }

POSTER

Abstract

We present results from \textit{ab-initio, }self-consistent calculations of electronic, transport, and bulk properties of cubic antifluorite (anti-CaF$_{\mathrm{2}})$ compounds A$_{\mathrm{2}}$B (A $=$ Li, Na, B $=$ O, S, Se). Our computations employed the local density approximation (LDA) potential of Ceperley and Alder and the linear combination of atomic orbital (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams method, as enhanced by Ekuma and Franklin (BZW-EF). Consequently, our calculations search for and attained the ground states of the systems under study, as required by DFT; our results therefore possess the full, physical content of DFT. We discuss band structures, band gaps, and related properties of these materials, including calculated, total and partial densities of states (DOS and PDOS), effective masses of charge carriers, equilibrium lattice constants, and the bulk moduli of cubic antifluorite compounds A$_{\mathrm{2}}$B (A $=$ Li, Na, B $=$ O, S, Se). Our results are predictions in some cases, due to the lack of experimental data.

Authors

  • 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.