$J_{eff}=1/2$ 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 (11)

• Continuous-time Monte Carlo methods for quantum impurity models
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• $\alpha$-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
• 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
• 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)
• 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 (6)

• Spin-wave excitations evidencing the Kitaev interaction in single crystalline $\alpha$-RuCl${}_3$
• High-pressure magnetization and NMR studies on $\alpha$-RuCl${}_3$
• Dynamic electronic correlation effects in NbO${}_2$ as compared to VO${}_2$
• Chemical bonding and Born charge in 1T-HfS${}_2$
• 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${}_7$