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http://hdl.handle.net/1942/24894
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DC Field | Value | Language |
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dc.contributor.author | VANPOUCKE, Danny E.P. | - |
dc.contributor.author | HAENEN, Ken | - |
dc.date.accessioned | 2017-10-03T10:58:19Z | - |
dc.date.available | 2017-10-03T10:58:19Z | - |
dc.date.issued | 2017 | - |
dc.identifier.citation | DIAMOND AND RELATED MATERIALS, 79, p. 60-69 | - |
dc.identifier.issn | 0925-9635 | - |
dc.identifier.uri | http://hdl.handle.net/1942/24894 | - |
dc.description.abstract | hat local functionals, such as PBE, can predict the correct stability order of the different spin states, and that the success of this prediction is related to the accurate description of the local magnetic configuration. Despite the correct prediction of the stability order, the PBE functional still fails predicting the defect states correctly. Introduction of a fraction of exact exchange, as is done in hybrid functionals such as HSE06, remedies this failure, but at a steep computational cost. Since the defect states are strongly localized, the introduction of additional on-site Coulomb and exchange interactions, through the DFT+U method, is shown to resolve the failure as well, but at a much lower computational cost. In this work, we present optimized U and J parameters for DFT+U calculations, allowing for the accurate prediction of defect states in defective diamond. The transferability of the U and J parameters is tested through the study of the h001i split-interstitial. | - |
dc.description.sponsorship | The financial support via the Methusalem project NANO is greatly appreciated. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation - Flanders (FWO) and the Flemish Government – department EWI. DEPV is a postdoctoral researcher funded by the Research Foundation - Flanders (FWO) (project no. 12S3415N). | - |
dc.language.iso | en | - |
dc.rights | © 2017 Elsevier B.V. All rights reserved | - |
dc.subject.other | diamond; DFT; defect; electronic structure | - |
dc.title | Revisiting the Neutral C-Vacancy in Diamond: Localization of Electrons through DFT+U | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 69 | - |
dc.identifier.spage | 60 | - |
dc.identifier.volume | 79 | - |
local.bibliographicCitation.jcat | A1 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
local.type.programme | VSC | - |
dc.identifier.doi | 10.1016/j.diamond.2017.08.009 | - |
dc.identifier.isi | 000414111900008 | - |
item.fulltext | With Fulltext | - |
item.validation | ecoom 2018 | - |
item.accessRights | Open Access | - |
item.fullcitation | VANPOUCKE, Danny E.P. & HAENEN, Ken (2017) Revisiting the Neutral C-Vacancy in Diamond: Localization of Electrons through DFT+U. In: DIAMOND AND RELATED MATERIALS, 79, p. 60-69. | - |
item.contributor | VANPOUCKE, Danny E.P. | - |
item.contributor | HAENEN, Ken | - |
crisitem.journal.issn | 0925-9635 | - |
crisitem.journal.eissn | 1879-0062 | - |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
DFTU_Diamond_main.pdf | Peer-reviewed author version | 2.68 MB | Adobe PDF | View/Open |
4.pdf Restricted Access | Published version | 47.14 kB | Adobe PDF | View/Open Request a copy |
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