Furkejuvvon:
| Váldodahkki: | |
|---|---|
| Materiálatiipa: | Recurso digital |
| Giella: | |
| Almmustuhtton: |
Zenodo
2025
|
| Liŋkkat: | https://doi.org/10.5281/zenodo.15430291 |
| Fáddágilkorat: |
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Sisdoallologahallan:
- <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>