charge state of defect
Posted: Mon Apr 12, 2010 9:40 am
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!
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!