First principle investigation of electronic, transport, and bulk properties of zinc-blende magnesium sulfide (MgS)
ORAL
Abstract
We have studied the electronic, structural, and transport properties of the zinc-blende magnesium sulfide (zb-MgS), using Density Functional Theory (DFT). We employed a Local Density Approximation (LDA) potential and the Linear Combination of Atomic Orbitals (LCAO) method. Our computational method leads to the ground state of materials without utilizing over-complete basis sets. The calculated direct band gap of zb-MgS is 4.43 eV, in excellent agreement with the experimental band gap of 4.45 ± 0.2 eV. We also report the total (DOS) and partial densities of states (pDOS), electron and holes effective masses, the equilibrium lattice constant, and the bulk modulus.
*Acknowledgments: Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0003679), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.
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Presenters
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Yuriy Malozovsky
- Mathematics and Physics, Southern University and A&M College
- Physics and Mathematics, Southern University and A&M College