Workflow:
Note that the screening workflow uses the PBE functional. Hence, some properties may be inaccurate; for example, the band gap and ZPL are systematically underestimated (for more details, see publication [1]). Verify the results with higher-order methods!
Please note that the table is limited to 500 results
| # | Defect stoichiometry  |
Defect type |
Configuration |
Charge  |
Spin |
Distance to defect hull [eV] |
ZPL [eV] |
TDM [D] |
Radiative lifetime [s] |
ΔQ [amu1/2Å] |
|---|
Warning: these results may be inaccurate, there were issues with convergence or resolving excited states prevented calculation of ZPL.
Formation energy
Defect hull
Warning: these results may be inaccurate. There were issues with convergence or resolving excited states prevented calculation of ZPL.
Initial unrelaxed structure
Ground state structure
Isolated defect in initial structure (Helium atoms represent vacancies)
Warning: No excited state was calculated.
Warning: these results may be inaccurate. There were issues with convergence or resolving excited states prevented calculation of ZPL.
Electron-phonon (vibronic) coupling
Warning: calcuations did not yield any clear excited state.
- Project: Screening single and double defects with s- and p-elements in diamond
- Project date: 2022-08-26
- Project contributors: Joel Davidsson, William Stenlund, Abhijith S Parackal, Rickard Armiento, Igor A. Abrikosov
- Project references:
- Na in Diamond: High Spin Defects Revealed by the ADAQ High-Throughput Computational Database, arXiv:2306.11116 [cond-mat.mtrl-sci],
Joel Davidsson, William Stenlund, Abhijith S Parackal, Rickard Armiento, Igor A. Abrikosov.
- Na in Diamond: High Spin Defects Revealed by the ADAQ High-Throughput Computational Database, arXiv:2306.11116 [cond-mat.mtrl-sci],
Zero Phonon Lines (ZPLs)
(click peaks for details)
Select Extrinsic Dopants
(click to show formation energy plots below)Formation Energies vs. Fermi Level
(for small diagrams: click to pick stoichiometry; large diagrams: click on a line to show that defect entry)