[Pw_forum] F centers in QE
amarsingh122014 at rediffmail.com
Tue Oct 3 20:25:28 CEST 2017
Dear Friends,How can we represent F centers in a structure for QE calculations. F centers basically mean removing a oxygen from the structure and placing none, one or two electrons at the vacancy (respectively F+2, F+1 and F0 centers). As a result, the unit cell will have a net charge of +2, +1 and 0 respectively for F+2, F+1 and F0 centers.thanks
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