Ab-initio computations of electronic, transport and bulk properties of Magnesium Sulfide (MgS) in rock salt structure

We report findings from ab-initio, self-consistent density function theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. The main difference between our calculations and previous ab-initio DFT ones stems from our utilization of successively larger basis sets in consecutive, self consistent calculations to attain the ground state of the material. For a room temperature lattice constant of 5.200 Å, we predict an indirect (Γ-X) band gap of 3.278 eV. With our predicted equilibrium lattice constant of 5.183Å, we predict an indirect (Γ-X) band gap of 3.512 eV. The calculated bulk modulus of 79.76 GPa is in excellent agreement with experiment result of 78.9 ±3.7 GPa.