Application of attractive potential by DFTÂ +Â U to predict the electronic properties of materials without highly localized bands

Electron density obtained for GaP at (a) U = 0 eV and (b) U = −12 eV on P p-orbital. The center atom is P and the three outer atoms are Ga. The inflated charge density for U = −12 eV at the Ga-P bonds indicate the increased hybridization at these bonds due to the application of negative U. The arrows on the top Ga-P bond just highlight the change of width of charge densities due to this effect. All three bonds seen here show similar effect.128