2018/03/01 by Krzysztof Rościszewski, K. Rościszewski, Andrzej M. Oleś +1
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic orbital #Charge (physics) #Chemistry #Condensed matter physics #Coulomb #Electron #Electronic and Structural Properties of Oxides #Electronic structure #Ion #Magnetic and transport properties of perovskites and related materials #Materials science #Physics #Quantum mechanics #Statistical physics #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.12693/aphyspola.133.356
published as Acta Physica Polonica A 133, 356 (2018) · 1 figure, Physics of Magnetism 2017, Poznań, June 2017
openalex publication_date 2018/03/01 · arxiv created 2018/04/03 · arxiv updated 2018/04/04 · openalex created_date 2018/04/06 · openalex updated_date 2026/08/05
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).