First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide
| Autor: | Diola Bagayoko, Lashounda Franklin, Uttam Bhandari, Blaise Ayirizia, Yuriy Malozovsky |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Magnesium sulfide
Materials science Computer Networks and Communications Band gap band structure 02 engineering and technology magnesium sulfide 01 natural sciences Molecular physics linear combination of atomic orbitals chemistry.chemical_compound Lattice constant band gap transport properties 0103 physical sciences Electrical and Electronic Engineering Electronic band structure density functional theory 010302 applied physics Bulk modulus 021001 nanoscience & nanotechnology chemistry Hardware and Architecture Control and Systems Engineering Linear combination of atomic orbitals Signal Processing local density approximation Density functional theory Local-density approximation 0210 nano-technology |
| Zdroj: | Electronics Volume 9 Issue 11 |
| ISSN: | 2079-9292 |
| DOI: | 10.3390/electronics9111791 |
| Popis: | We have studied electronic, structural, and transport properties of zinc-blende magnesium sulfide (zb-MgS). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) method. Our computational method is able to reach the ground state of a material, as dictated by the second theorem of density functional theory (DFT). Consequently, our findings have the physical content of DFT and agree with available, corresponding experimental ones. The calculated band gap of zb-MgS, a direct gap equal to 4.43 eV, obtained at the experimental lattice constant of 5.620 Å completely agrees with the experimental band gap of 4.45 ± 0.2 eV. We also report total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated pDOS also agree with the experiment for the description of the states at the top and the bottom of the valence and conduction bands, respectively. |
| Databáze: | OpenAIRE |
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