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Publication
Title
Decoupled DFT- method for defect excitation energies
Author
Abstract
The DFT-21 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-12 method for defects.
Language
English
Source (journal)
Physical review B / American Physical Society. - New York, N.Y, 2016, currens
Publication
New York, N.Y : American Physical Society , 2023
ISSN
2469-9969 [online]
2469-9950 [print]
DOI
10.1103/PHYSREVB.108.125306
Volume/pages
108 :12 (2023) , p. 1-9
Article Reference
125306
ISI
001089302800003
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Project info
Hybrid spin-charge quantum systems based of single point defects in diamond: Combined theoretical and experimental approach.
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identifier c:irua:201287
Creation 04.12.2023
Last edited 04.11.2024
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