Charged dopants in neutral supercells through substitutional donor (acceptor): nitrogen donor charging of the nitrogen-vacancy center in diamond

Charged dopants in neutral supercells through substitutional donor (acceptor): nitrogen donor charging of the nitrogen-vacancy center in diamond

Charged defects are traditionally computed by adding (subtracting) electrons for negative (positive) impurities. When using periodic boundary conditions this results in artificially charged supercells that also require a compensating background charge of the opposite sign, which makes slab supercell...

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Bibliographic Details
Main Authors: Robin Löfgren, Ravinder Pawar, Sven Öberg, J Andreas Larsson
Format: Article
Language:English
Published: IOP Publishing 2018-01-01
Series:New Journal of Physics
Subjects:
diamond
density functional theory
DFT
nitrogen-vacancy center
periodic boundary conditions
neutral supercell
Online Access:https://doi.org/10.1088/1367-2630/aaa382

Internet

https://doi.org/10.1088/1367-2630/aaa382

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