Ab-initio Electronic, Transport and Related Properties of Zinc Blende Boron Arsenide (zb-BAs)

ORAL

Abstract

We present results from~\textit{ab-initio}, self-consistent~density functional theory~(DFT) calculations of electronic, transport, and bulk properties~of~\textit{zinc~blende}~boron~arsenide (zb-BAs). We utilized a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. Our computational technique follows the Bagayoko, Zhao, and Williams method, as enhanced by Ekuma and Franklin. Our results include electronic~energy~bands, densities of states, and~effective masses. We explain the agreement between these findings, including the indirect band gap, and available, corresponding, experimental ones. This work confirms the capability of DFT to describe accurately properties of materials, provided the computations adhere to the conditions of validity of DFT [AIP Advances, 4, 127104 (2014)]. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy -- National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

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Authors

  • Ifeanyi H. Nwigboji

    • Department of Computational Science, University of Texas at El Paso, El-Paso, TX 79968 USA.
    • Department of Computational Science, University of Texas at El Paso, El-Paso, TX 79968 USA

  • Yuriy Malozovsky

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

  • Diola Bagayoko

    • Department of Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Physics Southern, University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Physics Southern University and A&M College, Baton Rouge, LA 70813, USA.
    • Department of Physics, Southern University and A&M College, Baton Rouge, LA 70813
    • Department of Physics Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Mathematics, Physics, and Science and Mathematics Education (MP-SMED) Southern University and A&M College, Baton Rouge, LA 70813, USA