$J_{eff}=1/2$ Mott Insulating State in Rh and Ir Fluorides

Abstract

Discovery of new transition metal compounds with large spin orbit coupling (SOC) coexisting with strong electron-electron correlation among the $d$ electrons is essential for understanding the physics that emerges from the interplay of these two effects. In this study, we predict a novel class of $J_{eff}=1/2$ Mott insulators in a family of fluoride compounds that are previously synthesized, but not characterized extensively. First principles calculations in the level of all electron Density Functional Theory + Dynamical Mean Field Theory (DFT+DMFT) indicate that these compounds have large Mott gaps and some of them exhibit unprecedented proximity to the ideal, $SU(2)$ symmetric $J_{eff}=1/2$ limit.

References in corpus (22)

• Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
• Continuous-time Monte Carlo methods for quantum impurity models
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Correlated quantum phenomena in the strong spin-orbit regime
• $\alpha$-RuCl3: a Spin-Orbit Assisted Mott Insulator on a Honeycomb Lattice
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Bandwidth-Controlled Insulator-Metal Transition and Correlated Metallic State in 5$d$ Transition Metal Oxides Sr${}_{n+1}$Ir${}_n$O${}_{3n+1}$ ($n$=1, 2, and $\infty$)
• Twisted Hubbard Model for Sr2IrO4: Magnetism and Possible High Temperature Superconductivity
• Fermi Arcs in a Doped Pseudospin-1/2 Heisenberg Antiferromagnet
• Topological insulators and metal-insulator transition in the pyrochlore iridates
• 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
• Effective J=1/2 insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study
• Giant Magnon Gap in Bilayer Iridate Sr3Ir2O7: Enhanced Pseudo-dipolar Interactions Near the Mott Transition
• Spin-orbit tuned metal-insulator transitions in single-crystal Sr2Ir1-xRhxO4 (0\leqx\leq1)
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• Epitaxy-distorted spin-orbit Mott insulator in Sr2IrO4 thin films
• Spin and Orbital Contributions to Magnetically Ordered Moments in 5d Layered Perovskite Sr2IrO4
• Spin correlated electronic state on the surface of a spin-orbit Mott system (Layered Iridates)
• Mott insulator-to-metal transition in yttrium-doped CaIrO3

Cited by in corpus (17)

• Gapless Spin Excitations in the Field-Induced Quantum Spin Liquid Phase of alpha-RuCl3
• Spin-wave excitations evidencing the Kitaev interaction in single crystalline $\alpha$-RuCl${}_3$
• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• High-pressure magnetization and NMR studies on $\alpha$-RuCl${}_3$
• Dynamic electronic correlation effects in NbO${}_2$ as compared to VO${}_2$
• The phonon softening due to melting of the ferromagnetic order in elemental iron
• Chemical bonding and Born charge in 1T-HfS${}_2$
• Structural, electronic, and magnetic properties of nearly-ideal $J_{\mathrm{eff}}$ $=$ 1/2 iridium halides
• Possibility to realize spin-orbit-induced correlated physics in iridium fluorides
• Coexistence of metallic and nonmetallic properties in the pyrochlore Lu${}_2$Rh${}_2$O${}_7$
• Spin-orbit coupling driven insulating state in hexagonal iridates Sr3MIrO6 (M = Sr, Na and Li)
• Spin-orbit driven magnetic insulating state with $J_{\mathrm{eff}}=1/2$ character in a 4d oxide
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• The Insulating Nature of Na2IrO3: Mott-type or Slater-type?
• Dielectric Evidence for Possible Type-II Multiferroicity in alpha-RuCl3
• Effective Model for Rare-earth Kitaev Materials and its Classical Monte Carlo Simulation
• Emergence of bond-dependent highly anisotropic magnetic interactions in Sr${}_4$RhO${}_6$: a theoretical study