On the Neglect of Local Coulomb Interaction on Oxygens in Perovskites Described by the Multiband d-p Model

• Authors: K. Rościszewski , A. Oleś
• Languages of publication: EN

Abstracts

EN

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).

Keywords

EN

71.15.-m; 75.25.Dk; 75.47.Lx

Discipline

• 71.15.-m: Methods of electronic structure calculations(see also 31.15.-p Calculations and mathematical techniques in atomic and molecular physics; for electronic structure calculations of superconducting materials, see 74.20.Pq)
• 75.25.Dk: Orbital, charge, and other orders, including coupling of these orders
• 75.47.Lx: Magnetic oxides

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2018
• Volume: 133
• Issue: 3
• Pages: 356-358

Dates

published

2018-03

Contributors

author

K. Rościszewski

• M. Smoluchowski Institute of Physics, Jagiellonian University, prof. S. Łojasiewicza 11, PL-30348 Kraków, Poland

author

A. Oleś

• M. Smoluchowski Institute of Physics, Jagiellonian University, prof. S. Łojasiewicza 11, PL-30348 Kraków, Poland

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Identifiers

DOI

10.12693/APhysPolA.133.356