On the Neglect of Local Coulomb Interaction on Oxygens in Perovskites Described by the Multiband d-p Model |
| K. Rościszewski and A.M. Oleś
M. Smoluchowski Institute of Physics, Jagiellonian University, prof. S. Łojasiewicza 11, PL-30348 Kraków, Poland |
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| On the example of TiO4 layer (such as realized in Sr2TiO4) we study electronic structure of multiband d-p models describing transition metal perovskites. As suggested by experiment, the studied system is predicted to be a robust nonmagnetic insulator. A realistic treatment of electronic structure requires one to introduce non-zero Coulomb local interactions at 2p oxygen orbitals. However, up till now majority of papers based upon multiband models made an approximation of neglecting such interactions. We show that this simplification does not lead to serious problems in predictions of the electronic structure provided the Coulomb interactions at titanium ions and charge transfer gap are suitably renormalized (so they become entirely different with respect to the true microscopic d-p model parameters). |
DOI: 10.12693/APhysPolA.133.356 PACS numbers: 71.15.-m, 75.25.Dk, 75.47.Lx |