2023/12/21 by Francesco Cassol, Léo Gaspard, Cassol, Francesco +7 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #FOS: Physical sciences #Iron-based superconductors research #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2312.13962
openalex publication_date 2023/12/21 · openalex created_date 2023/12/23 · openalex updated_date 2026/07/28
In the quest of new exotic phases of matter due to the interplay of various interactions, iridates hosting a spin-orbit entangled jeff=1/2 ground state have been in the spotlight in recent years. Also in view of parallels with the low-energy physics of high-temperature superconducting cuprates, the validity of a single- or few-band picture in terms of the jeff states is key. However, in particular for its structurally simple member Ba2IrO4, such a systematic construction and subsequent analysis of minimal low-energy models are still missing. Here we show by means of a combination of different ab initio techniques with dynamical mean-field theory that a three-band model in terms of Ir-jeff states fully retains the low-energy physics of the system as compared to a full Ir-5d model. Providing a detailed study of the three-band model in terms of spin-orbit coupling, Hund's coupling and Coulomb interactions, we map out a rich phase diagram and identify a region of effective one-band metal-insulator transition relevant to Ba2IrO4. Compared to available angle-resolved photoemission spectra, we find good agreement of salient aspects of the calculated spectral function and identify features which require the inclusion of non-local fluctuations. In a broader context, we envisage the three- and five-band models developed in this study to be relevant for the study of doped Ba2IrO4 and to clarify further the similarities and differences with cuprates.