Fig. 6: Piecewise linearity of different schemes for the determination of U. | npj Computational Materials

Fig. 6: Piecewise linearity of different schemes for the determination of U.

From: Hubbard U through polaronic defect states

Fig. 6

a Deviation from the piecewise linearity of the total energy and b dependence of the defect level on the charge q, for the self-trapped hole in MgO. Results for Uk and ULR are compared. The solid lines are a guide to the eye.

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