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Title
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Decoupled DFT- method for defect excitation energies
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Physical review B / American Physical Society. - New York, N.Y, 2016, currens
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Publication
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New York, N.Y
:
American Physical Society
,
2023
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ISSN
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2469-9969
[online]
2469-9950
[print]
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DOI
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10.1103/PHYSREVB.108.125306
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Volume/pages
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108
:12
(2023)
, p. 1-9
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Article Reference
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125306
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ISI
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001089302800003
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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