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2025
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| Acceso en línea: | https://doi.org/10.5281/zenodo.15430291 |
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| _version_ | 1866902332080390144 |
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| author | 1D. Sh. Kurbanov, 2K. R. Yakubov, 3R. B. Bazarbayev, 4R. Sh. Rahimboyev, 5S. Zh. Karazhanov, 6A. A. Vardiyashvili |
| author_facet | 1D. Sh. Kurbanov, 2K. R. Yakubov, 3R. B. Bazarbayev, 4R. Sh. Rahimboyev, 5S. Zh. Karazhanov, 6A. A. Vardiyashvili |
| contents | <p><span lang="EN-US">All calculations were performed using the Vienna Ab initio Simulation Package (VASP 6. 5) [11, 14], employing the Projector Augmented Wave (PAW) method [13, 14, 15] parameterized by Perdew, Burke, and Ernzerhof (PBE) [9] within the generalized gradient approximation (GGA). <span> </span>Spin polarization was considered to accurately obtain the system energy. <span> </span>A cutoff energy of 620 eV was used. <span> </span>For geometry optimization, force and energy convergence criteria of 0. 02 eV/Å and 10−5 eV, respectively, were employed. <span> </span>For sampling the Brillouin zone, Gammacentered k-point meshes of 2 × 3 × 1, 2 × 4 × 1, and 2 × 3 × 1 were used for Si(001)/ Al<sub>2</sub>O<sub>3</sub>(001), Si(001)/ TiO<sub>2</sub>(001), and Si(001)/ SiO<sub>2</sub>(001), respectively [9, 10, 11, 12, 13, 14, 15]. </span></p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_15430291 |
| institution | Zenodo |
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| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | ANALYSIS OF ELECTRON DISTRIBUTION AND CHEMICAL BONDING AT THE INTERFACE REGION OF SI(001)/ AL2O3(001), SI(001)/ TIO2(001), AND SI(001)/ SIO2(001) HETEROSTRUCTURES 1D. Sh. Kurbanov, 2K. R. Yakubov, 3R. B. Bazarbayev, 4R. Sh. Rahimboyev, 5S. Zh. Karazhanov, 6A. A. Vardiyashvili <p><span lang="EN-US">All calculations were performed using the Vienna Ab initio Simulation Package (VASP 6. 5) [11, 14], employing the Projector Augmented Wave (PAW) method [13, 14, 15] parameterized by Perdew, Burke, and Ernzerhof (PBE) [9] within the generalized gradient approximation (GGA). <span> </span>Spin polarization was considered to accurately obtain the system energy. <span> </span>A cutoff energy of 620 eV was used. <span> </span>For geometry optimization, force and energy convergence criteria of 0. 02 eV/Å and 10−5 eV, respectively, were employed. <span> </span>For sampling the Brillouin zone, Gammacentered k-point meshes of 2 × 3 × 1, 2 × 4 × 1, and 2 × 3 × 1 were used for Si(001)/ Al<sub>2</sub>O<sub>3</sub>(001), Si(001)/ TiO<sub>2</sub>(001), and Si(001)/ SiO<sub>2</sub>(001), respectively [9, 10, 11, 12, 13, 14, 15]. </span></p> |
| title | ANALYSIS OF ELECTRON DISTRIBUTION AND CHEMICAL BONDING AT THE INTERFACE REGION OF SI(001)/ AL2O3(001), SI(001)/ TIO2(001), AND SI(001)/ SIO2(001) HETEROSTRUCTURES |
| url | https://doi.org/10.5281/zenodo.15430291 |