Fig. 5: Polaron hopping barriers obtained with various functionals. | npj Computational Materials

Fig. 5: Polaron hopping barriers obtained with various functionals.

From: Hubbard U through polaronic defect states

Fig. 5

Energy along a polaron pathway connecting two neighboring O atoms in MgO, as calculated (a) with fixed Uk and image-dependent \({U}_{{{{\rm{k}}}}}^{{{{\rm{im}}}}}\) in DFT + U calculations, and (b) with fixed αk and image-dependent \({\alpha }_{{{{\rm{k}}}}}^{{{{\rm{im}}}}}\) in PBE0(α) calculations. The values of \({U}_{{{{\rm{k}}}}}^{{{{\rm{im}}}}}\) and \({\alpha }_{{{{\rm{k}}}}}^{{{{\rm{im}}}}}\) for individual images are given.

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