Low-energy model and electron-hole doping asymmetry of single-layer Ruddlesden-Popper iridates

Abstract

We study the correlated electronic structure of single-layer iridates based on structurallyundistorted Ba2IrO4. Starting from the first-principles band structure, the interplay between local Coulomb interactions and spin-orbit coupling is investigated by means of rotational-invariant slave-boson mean-field theory. The evolution from a three-band description towards an anisotropic one-band (J= 1 /2) picture is traced. Single-site and cluster self-energies shed light on competing Slater-and Mott-dominated correlation regimes. A nodal/anti-nodal Fermi-surface dichotomy is revealed at strong coupling, with an asymmetry between electron and hole doping. Electron-doped iridates show clearer tendencies of Fermi-arc formation, reminiscent of hole-doped cuprates.

Nonlocal Coulomb correlations in pure and electron-doped Sr2IrO4 : Spectral functions, Fermi surface, and pseudo-gap-like spectral weight distributions from oriented cluster dynamical mean-field theory

“…Nevertheless the detailed analysis of band dispersions obtained within single-site DMFT reveals interesting discrepancies between theory and experiment (see below). For the case of the related Ba 2 IrO 4 [51] cluster DMFT leads to much better agreement with angle-resolved photoemission data [52,53]. Following the analogy with the cuprates, one of the most intriguing questions is the evolution of the electronic structure when additional carriers are introduced.…”

Pseudogap and electronic structure of electron-doped Sr2IrO4

“…A previous theoretical study 20 addressed the issue of nodalantinodal differentiation in this material, but the opening of the antinodal pseudogap and the associated spectral signatures could not be discussed due to the limitations of the slaveboson method used in that work.…”

Dimensionality-strain phase diagram of strontium iridates

“…As the strength of the different physical interactions at play in the 5d oxides is similarly small (about 1 eV), the electronic and magnetic ground state in these systems is expected to be highly susceptible to small changes of the interaction parameters 5,[9][10][11][12][13][14][15] . A realistic tuning of these interactions can be achieved using external perturbations such as doping and strain or via a change of the structural stacking [16][17][18][19][20][21][22][23][24][25][26][27][28] . For iridates, apart from doping [19][20][21] , two approaches have been used often to tune the ground state properties: (i) variation of the degree of dimensionality through a modification of the structural stacking intrinsic to the Ruddlesden-Popper (RP) series 29 Sr m+1 Ir m O 3m+1 (m = 1, 2, • • • ∞) 22,23,30,31 , and (ii) strain engineering 14,15,[24][25][26][27] .…”