Spin-orbit coupling and correlations in three-orbital systems

Abstract

We investigate the influence of spin-orbit coupling $\lambda$ in strongly-correlated multiorbital systems that we describe by a three-orbital Hubbard-Kanamori model on a Bethe lattice. We solve the problem at all integer fillings $N$ with the dynamical mean-field theory using the continuous-time hybridization expansion Monte Carlo solver. We investigate how the quasiparticle renormalization $Z$ varies with the strength of spin-orbit coupling. The behavior can be understood for all fillings except $N=2$ in terms of the atomic Hamiltonian (the atomic charge gap) and the polarization in the $j$-basis due to spin-orbit induced changes of orbital degeneracies and the associated kinetic energy. At $N=2$, $\lambda$ increases $Z$ at small $U$ but suppresses it at large $U$, thus eliminating the characteristic Hund's metal tail in $Z(U)$. We also compare the effects of the spin-orbit coupling to the effects of a tetragonal crystal field. Although this crystal field also lifts the orbital degeneracy, its effects are different, which can be understood in terms of the different form of the interaction Hamiltonian expressed in the respective diagonal single-particle basis.

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• Designing light-element materials with large effective spin-orbit coupling
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• Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO${}_3$ and NaOsO${}_3$
• Excitonic Magnetism at the intersection of Spin-orbit coupling and crystal-field splitting
• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• Suppression of effective spin-orbit coupling by thermal fluctuations in spin-orbit coupled antiferromagnets
• Small moments without long-range magnetic ordering in the zero-temperature ground state of the double-perovskite iridate Ba${}_2$YIrO${}_6$
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• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
• Comparing the effective enhancement of local and non-local spin-orbit couplings on honeycomb lattices due to strong electronic correlations