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| Title | : | Density-Functional-Theory Calculations of Formation Energy of the Nitrogen-Doped Diamond |
| Author | : |
Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (1) HANA PRATIWI KADARISMAN (2) Prof. Drs. Pekik Nurwantoro, M.S., Ph.D. (3) |
| Date | : | 0 2018 |
| Keyword | : | formation energy,diamond,nitrogen doping formation energy,diamond,nitrogen doping |
| Abstract | : | The geometry optimization of the nitrogen-doped diamond has been carried out by the density functional theory (DFT) calculations. The defective diamond of substitutional and interstitial nitrogen atoms are modeled by using a simple-cubic supercell. Atoms in the supercell are relaxed by allowing them to move so that the atomic forces are less than 5.0 × 10-3 eV/Å. The formation energy is calcuated, which is 10.89 eV for the substitutional defect. The convergence of the calculation is checked with respect to the k×k×k - Monkhorst-Pack grids. The calculated energy difference between k = 4 and 6 is very small (7.0 meV). The calculation is also evaluated by using a 216-sites supercell. It is found that the energy difference is 0.10 eV. Thus, the calculations of the formation energy converge well. As for the interstitial defect, some possible configurations are modeled and find that the smallest formation energy is 21.88 eV. Therefore, the most stable configuration of the nitrogen-doped diamond belongs to the substitutional site. |
| Group of Knowledge | : | Fisika |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
|