Dear all,
How can I calculate the oxygen vacancy in -2 charge state in CuO? Is it correct to change the NELECT-tag by increasing two electrons? If so, how can I do to differ the frenkel defect between neutral copper vacancy and interstitial and negative copper vacancy and positive interstitial? They both have zero net charge.
Thank you!
charge state of defect
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zhu
charge state of defect
Last edited by zhu on Mon Apr 12, 2010 9:40 am, edited 1 time in total.
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charge state of defect
as vasp is not based on localized wavefunctions, any charge added to the cell cannot be assigned to a particular site. You can however check where the charge is localized by having a look at the charge density differences of the converged, self-consistent charges of the neutral and the charged cells
Last edited by admin on Mon Apr 12, 2010 10:34 am, edited 1 time in total.