Metal-insulator transition in three-band Hubbard model with strong spin-orbit interaction

Abstract

Recent investigations suggest that both spin-orbit coupling and electron correlation play very crucial roles in the $5d$ transition metal oxides. By using the generalized Gutzwiller variational method and dynamical mean-field theory with the hybridization expansion continuous time quantum Monte Carlo as impurity solver, the three-band Hubbard model with full Hund's rule coupling and spin-orbit interaction terms, which contains the essential physics of partially filled $t_{2g}$ sub-shell of $5d$ materials, is studied systematically. The calculated phase diagram of this model exhibits three distinct phase regions, including metal, band insulator and Mott insulator respectively. We find that the spin-orbit coupling term intends to greatly enhance the tendency of the Mott insulator phase. Furthermore, the influence of the electron-electron interaction on the effective strength of spin-orbit coupling in the metallic phase is studied in detail. We conclude that the electron correlation effect on the effective spin-orbit coupling is far beyond the mean-field treatment even in the intermediate coupling region.

8 pages, 8 figures

References in corpus (19)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
• Continuous-time Monte Carlo methods for quantum impurity models
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Mott physics and band topology in materials with strong spin-orbit interaction
• Janus-faced influence of the Hund's rule coupling in strongly correlated materials
• Orbital-Selective Mott transition out of band degeneracy lifting
• Multi-band Gutzwiller wave functions for general on-site interactions
• High-spin to low-spin and orbital polarization transitions in multiorbital Mott systems
• Microscopic study of spin-orbit-induced Mott insulator in Ir oxides
• LDA+Gutzwiller Method for Correlated Electron Systems: Formalism and Its Applications
• Epitaxial film growth and magnetic properties of Co_2FeSi
• Coulomb-Enhanced Spin-Orbit Splitting: The Missing Piece in the Sr2RhO4 Puzzle
• NaIrO3 - A pentavalent post-perovskite
• Efficient implementation of the Gutzwiller variational method
• Pressure-Driven Orbital Selective Insulator to Metal Transition and Spin State Crossover in Cubic CoO
• Complete phase diagram for three-band Hubbard model with orbital degeneracy lifted by crystal field splitting
• First-principles study of the electronic structure and magnetism of CaIrO${}_3$
• Spin-orbit coupling in ferromagnetic Nickel

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