Band theory and Mott insulators: HubbardUinstead of StonerI

Interstitialcy diffusion of oxygen in tetragonal La2CoO4+δ

“…To avoid the self-interaction errors that occur in the traditional DFT for strongly correlated electronic systems, we employed the DFT+U method accounting for the on-site Coulomb interaction in the localized d or f orbitals. 31,32 An effective correction parameter, namely U-J, for the La 2 CoO 4 structure in DFT calculations is not found in literature. Therefore, we have selected a range of U-J correction parameters that are reported for the LaCoO 3 , assuming similar electronic structures of Co in both the perovskite and the RP phases.…”

Charge compensation in trivalent cation doped bulk rutile TiO2

“…DFT corrected for on-site Coulomb interactions, DFT+U [48][49][50], in which a Hubbard U term is added to the DFT energy expression to describe localised electronic states, has been widely used to provide a reasonable and consistent description of the systems describe above [36][37][38][39][40][41][42][43][44][45][46][47]. However, there are many issues with DFT+U, not least of which is the empirical nature of the U parameter and the dependence of material properties on the value of U [51].…”

Synergy of van der Waals and self-interaction corrections in transition metal monoxides

“…Of greater concern is the fact that PBE wrongly predicts the zincblende (ZB) phase as the ground state for MnO and CoO [5,7,8]. Self-interaction correction (SIC) [9,10], approximated by DFT+U [11][12][13] with an appropriate on-site Hubbard U to the d-orbit, or via the more computationally-demanding hybrid functional [14,15] with a fraction of exact exchange, improves the band gap [1,2,5,[16][17][18][19][20][21], but cannot fully recover the polymorphism energetics [5,22]. Peng and Lany [22] first tackled this problem for MnO by the high-level adiabatic connection fluctuation-dissipation theorem random phase approximation to the correlation energy (RPA) [23][24][25].…”