Revisiting the Neutral C-Vacancy in Diamond: Localization of Electrons through DFT+U
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DOI: 10.1016/j.diamond.2017.08.009
Abstract: Abstract The neutral C-vacancy is investigated using density functional theory calculations. We show that local functionals, such as PBE, can predict the correct stability order of the different spin states, and that the success of… read more here.
Keywords: neutral vacancy; defect states; vacancy diamond; diamond ... See more keywords