Magnetic couplings, optical spectra, and spin-orbit exciton in 5d electron Mott insulator Sr2IrO4

Abstract

Based on the microscopic model including strong spin-orbit coupling, on-site Coulomb and Hund's interactions, as well as crystal field effects, we have investigated magnetic and optical properties of Sr2IrO4. Taking into account all possible intermediate state multiplets generated by virtual hoppings of electrons, we calculated the isotropic Heisenberg, pseudodipolar, and Dzyaloshinsky-Moriya coupling constants, which describe the experiment quite well. We have also evaluated the optical conductivity σ(ω) by employing the exact diagonalization method on small clusters, and obtained two peaks at \sim 0.5 and \sim 1.0 eV in agreement with experiment. The two peak structure of σ(ω) arises from the unusual Fano-type overlap between electron-hole continuum of the Jeff = 1/2 band and the intrasite spin-orbit exciton observed recently in Sr2IrO4 by resonant x-ray scattering.

arXiv comment5 pages, 4 figures, 1 table, Supplemental Material added, to be published in PRL

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• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
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• Microscopic study of spin-orbit-induced Mott insulator in Ir oxides
• Reduced effective spin-orbital degeneracy and spin-orbital ordering in paramagnetic transition metal oxides: Sr2IrO4 vs. Sr2RhO4
• Two-dimensional Heisenberg behavior of Jeff = 1/2 isospins in the paramagnetic state of spin-orbital Mott insulator Sr2IrO4
• Spin-controlled Mott-Hubbard bands in LaMnO_3 probed by optical ellipsometry
• Spin-Orbit Integrated Ground State and Magnetic Anisotropy in Sr${}_2$IrO${}_4$
• Electronic structures of layered perovskite Sr2MO4 (M=Ru, Rh, and Ir)
• Theory of optical spectral weights in Mott insulators with orbital degrees of freedom
• Resonant Inelastic X-ray Scattering on Spin-Orbit Coupled Insulating Iridates
• Ab initio determination of excitation energies and magnetic couplings in correlated, quasi two-dimensional iridates
• Low energy electronic states and triplet pairing in layered cobaltates

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