Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS)
We report the results from self-consistent calculations of electronic, transport, and bulk properties of beryllium sulfide (BeS) in the zinc-blende phase, and employed an ab-initio local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). We obtained the groun...
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MDPI AG
2021-10-01
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| Online Access: | https://www.mdpi.com/1996-1944/14/20/6128 |
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| author | Blaise A. Ayirizia Janee’ S. Brumfield Yuriy Malozovsky Diola Bagayoko |
| author_facet | Blaise A. Ayirizia Janee’ S. Brumfield Yuriy Malozovsky Diola Bagayoko |
| author_sort | Blaise A. Ayirizia |
| collection | DOAJ |
| description | We report the results from self-consistent calculations of electronic, transport, and bulk properties of beryllium sulfide (BeS) in the zinc-blende phase, and employed an ab-initio local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). We obtained the ground state properties of zb-BeS with the Bagayoko, Zhao, and Williams (BZW) computational method, as enhanced by Ekuma and Franklin (BZW-EF). Our findings include the electronic energy bands, the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated band structure clearly shows that zb-BeS has an indirect energy band gap of 5.436 eV, from Γ to a point between Γ and X, for an experimental lattice constant of 4.863 Å. This is in excellent agreement with the experiment, unlike the findings of more than 15 previous density functional theory (DFT) calculations that did not perform the generalized minimization of the energy functional, required by the second DFT theorem, which is inherent to the implementation of our BZW-EF method. |
| first_indexed | 2024-03-10T06:25:39Z |
| format | Article |
| id | doaj.art-1e5113c23bc944ba80e9b7e87f5be0b7 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T06:25:39Z |
| publishDate | 2021-10-01 |
| publisher | MDPI AG |
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| series | Materials |
| spelling | doaj.art-1e5113c23bc944ba80e9b7e87f5be0b72023-11-22T18:59:27ZengMDPI AGMaterials1996-19442021-10-011420612810.3390/ma14206128Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS)Blaise A. Ayirizia0Janee’ S. Brumfield1Yuriy Malozovsky2Diola Bagayoko3Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USADepartment of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USADepartment of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USADepartment of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USAWe report the results from self-consistent calculations of electronic, transport, and bulk properties of beryllium sulfide (BeS) in the zinc-blende phase, and employed an ab-initio local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). We obtained the ground state properties of zb-BeS with the Bagayoko, Zhao, and Williams (BZW) computational method, as enhanced by Ekuma and Franklin (BZW-EF). Our findings include the electronic energy bands, the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated band structure clearly shows that zb-BeS has an indirect energy band gap of 5.436 eV, from Γ to a point between Γ and X, for an experimental lattice constant of 4.863 Å. This is in excellent agreement with the experiment, unlike the findings of more than 15 previous density functional theory (DFT) calculations that did not perform the generalized minimization of the energy functional, required by the second DFT theorem, which is inherent to the implementation of our BZW-EF method.https://www.mdpi.com/1996-1944/14/20/6128zinc-blende structurelocal density approximationenergy minimizationelectronic energies and related properties |
| spellingShingle | Blaise A. Ayirizia Janee’ S. Brumfield Yuriy Malozovsky Diola Bagayoko Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS) Materials zinc-blende structure local density approximation energy minimization electronic energies and related properties |
| title | Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS) |
| title_full | Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS) |
| title_fullStr | Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS) |
| title_full_unstemmed | Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS) |
| title_short | Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS) |
| title_sort | ground state properties of the wide band gap semiconductor beryllium sulfide bes |
| topic | zinc-blende structure local density approximation energy minimization electronic energies and related properties |
| url | https://www.mdpi.com/1996-1944/14/20/6128 |
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