First principle investigation of electronic, transport, and bulk properties of zinc-blende magnesium sulfide (MgS)

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 with a Linear Combination of Atomic Orbitals (LCAO) approach. Our computational method leads to the ground state of the 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 and partial densities of states, the electron effective masses, the equilibrium lattice constant, and the bulk modulus.