Density-Functional-Theory Calculations of Formation Energy of the Nitrogen-Doped Diamond
Penulis/Author
Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (1); HANA PRATIWI KADARISMAN (2); Prof. Drs. Pekik Nurwantoro, M.S., Ph.D. (3)
Tanggal/Date
2018
Kata Kunci/Keyword
Abstrak/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.
Rumpun Ilmu
Fisika
Bahasa Asli/Original Language
English
Level
Internasional
Status
Dokumen Karya
No
Judul
Tipe Dokumen
Aksi
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Density-Functional-Theory Calculations of Formation Energy of the Nitrogen-Doped Diamond.pdf
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