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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/24894

Title: Revisiting the Neutral C-Vacancy in Diamond: Localization of Electrons through DFT+U
Authors: Vanpoucke, Danny E. P.
Haenen, Ken
Issue Date: 2017
Citation: DIAMOND AND RELATED MATERIALS, 79, p. 60-69
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.
URI: http://hdl.handle.net/1942/24894
DOI: 10.1016/j.diamond.2017.08.009
ISI #: 000414111900008
ISSN: 0925-9635
Category: A1
Type: Journal Contribution
Appears in Collections: Research publications

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