Abstract
We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). In the absence of experimental data on these properties, except for the bulk modulus, these results are predictions. Our calculations utilized the Ceperley and Alder local density approximation (LDA) potential and the linear combination of Gaussian orbitals (LCGO). The key difference between our computations and other previous ab-initio DFT ones stems from our use of successively larger basis sets, in consecutive, self-consistent calculations, to attain the ground state of the material. We predicted an indirect (Γ-X) band gap of 3.278 eV for a room temperature lattice constant of 5.200A. We obtained a predicted low temperature indirect (Γ-X) band gap of 3.512 eV, using the equilibrium lattice constant of 5.183A. We found a theoretical value of 79.76 GPa for the bulk modulus; it agrees very well with the experimental finding of 78 ± 3.7 GPa.
Highlights
Background and the Motivation for ThisWorkMagnesium sulfide (MgS) belongs to the group of alkaline earth sulfides
We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS)
The key difference between our computations and other previous ab-initio DFT ones stems from our use of successively larger basis sets, in consecutive, self-consistent calculations, to attain the ground state of the material
Summary
Background and the Motivation for ThisWorkMagnesium sulfide (MgS) belongs to the group of alkaline earth sulfides. Due to its large band gap, MgS has wide applications in blue-light emitting diodes and optical storage devices [2] [3]. It is a favorable material for active solar blind UV detection [4]. Drief et al [6] reported first principle calculations for rock salt MgS, employing a local density functional approximation (LDA) potential and the full potential linearized augmented plane wave (FP-LAPW) method. They predicted an indirect band gap of 2.208 eV. Tairi et al [12] studied the structural and electronic properties of rock salt MgS by using
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