Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure

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 5.200Å. We obtained a predicted low temperature indirect (Γ-X) band gap of 3.512 eV, using the equilibrium lattice constant of 5.183Å. 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.

Photon‐Stimulated Desorption of MgS as a Potential Source of Sulfur in Mercury's Exosphere

“…The PSD process was initiated using a pulsed excimer laser (GAM Laser Inc., Ex5) configured to produce UV photons at 193 nm (6.42 eV), above the band gap energy of MgS (about 3.5 eV) (Bhandari et al, 2018; Taleatu et al, 2015; Wu et al, 2014). The unfocused beam was passed through an aperture to reduce the beam diameter to about 3 mm on the target, small enough to ensure the detected signal came only from the MgS‐pressed pellet, and the sample was sufficiently thick to ensure all incident light was absorbed by the sample before interacting with the underlying Co substrate.…”

Sulfur deficiency mediated visible emission of ZnS QDs by magnesium dopant and their application in waste water treatment

“…In the case of the Mg-doped ZnS QDs, where the average crystallite size does not exhibit significant changes, the reduction in band gap with increasing Mg dopant concentration is primarily attributed to the compositional effect. According to theoretical calculations conducted by Bhandari et al band gap of the MgS was predicted to be 3.278 eV using Density Functional Theory (DFT) calculations [ 39 ]. However, experimental results indicated that the band gap of MgS-based thin films fell within the range of 3.54 eV [ 40 ].…”

<i>Ab-Initio</i> Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)

“…[38] [39], as enhanced by Ekuma and Franklin (BZW-EF) [40] [41] [42] [43] [44]. We employed the local density approximation (LDA) potential of Ceperley and Alder [45] as parameterized by Vosko et al [46].…”