Fig. 4: Polaron electron density.
Electron densities obtained with DFT + Uk and PBE0(αk) functionals for the self-trapped electron in BiVO4, the self-trapped hole in MgO, Li-trapped hole in MgO, and the Al-trapped hole in α-SiO2. The defect density is integrated over xy-planes. On top, isodensity surfaces at 5% of their maximum (Bi in orange, V in cyan, O in red, Mg in pink, Li in brown, Si in blue, Al in gray).
