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TT: Fachverband Tiefe Temperaturen

TT 43: Poster: Correlated Electrons II

TT 43.15: Poster

Wednesday, March 29, 2023, 15:00–18:00, P2/OG3

Basis dependence of the Mott transition in Ba₂IrO₄ within Dynamical Mean Field Theory — •Francesco Cassol¹, Léo Gaspard², Cyril Martins², Michele Casula¹, and Benjamin Lenz¹ — ¹L’Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC) , Sorbonne Université, Paris, France — ²Laboratoire de Chimie et Physique Quantiques, Université Toulouse III Paul Sabatier, Toulouse, France

Among strongly correlated materials Sr₂IrO₄ is often presented as a paradigmatic system for the complex competition that takes place between ligand field, spin-orbit coupling (SOC), Coulomb correlation and structural distortion. Ba₂IrO₄ has recently attracted some interest being simpler in view of the absence of structural distortion and being isostructural to La₂CuO₄. Normally, the physics of iridates has been described within a j_eff=1/2 basis representation solved by means of Dynamical Mean Field Theory (DMFT). This picture however, while it partially alleviates the sign problem of Quantum Monte Carlo solver, often goes in hands with some approximation that prevent the application of a fully Ab initio DFT+DMFT scheme. In this work, we will go beyond standard approximation comparing the usual schemes to the orbital picture.