Electron interactions, spin-orbit coupling, intersite correlations in pyrochlore iridates

Abstract

We perform combined density functional and dynamical mean-field calculations to study the pyrochlore iridates Lu${}_2$Ir${}_2$O${}_7$, Y${}_2$Ir${}_2$O${}_7$ and Eu${}_2$Ir${}_2$O${}_7$. Both single-site and cluster dynamical mean-field calculations are performed and spin-orbit coupling is included. Paramagnetic metallic phases, antiferromagnetic metallic phases with tilted Weyl cones and antiferromagnetic insulating phases are found. The magnetic phases display all-in/all-out magnetic ordering, consistent with previous studies. Unusually for electronically three dimensional materials, the single-site dynamical mean-field approximation fails to reproduce qualitative material trends, predicting in particular that the paramagnetic phase properties of Y${}_2$Ir${}_2$O${}_7$ and Eu${}_2$Ir${}_2$O${}_7$ are almost identical, although in experiments the Y compound has a much higher resistance than the Eu compound. This qualitative failure is attributed to the importance of intersite magnetic correlations in the physics of these materials.

10 pages, 11 figures

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• Quantum Cluster Theories
• Correlated quantum phenomena in the strong spin-orbit regime
• Mott physics and band topology in materials with strong spin-orbit interaction
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• Topological and magnetic phases of interacting electrons in the pyrochlore iridates
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• Correlation effects on 3D topological phases: from bulk to boundary
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• Sum-rules and bath-parametrization for quantum cluster theories
• Structure and Magnetic Properties of the Pyrochlore Iridate Y2Ir2O7
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• Phase diagram of pyrochlore iridates: all-in-all-out magnetic ordering and non-Fermi liquid properties
• Direct Evidence for the 'All-in/All-out' Magnetic Structure in the Pyrochlore Iridates from $\mu$SR
• Cellular Dynamical Mean Field Theory for the 1D Extended Hubbard Model
• Direct determination of the spin structure of Nd${}_2$Ir${}_2$O${}_7$ by means of neutron diffraction
• Magnetic order and the electronic ground state in the pyrochlore iridate Nd2Ir2O7
• Magnetic order in pyrochlore iridate Nd${}_2$Ir${}_2$O${}_7$ probed by muon spin relaxation
• Comparative studies of low temperature X-ray diffraction experiments on R2Ir2O7 (R = Nd, Eu, and Pr)
• Nonequilibrium low temperature phase in pyrochlore iridate Y${}_2$Ir${}_2$O${}_7$: Possibility of glass-like dynamics
• Properties of the one-dimensional Hubbard model: cellular dynamical mean-field description

Cited by in corpus (27)

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• A magnetic Weyl semimetallic phase in thin films of Eu${}_2$Ir${}_2$O${}_7$
• Topological magnons with nodal-line and triple-point degeneracies: Implications for thermal Hall effect in pyrochlore iridates
• Perspective: Strongly correlated and topological states in [111] grown transition metal oxide thin films and heterostructures
• Dilute stuffing in the pyrochlore iridate $E{u}_{2}I{r}_2{O}_7$
• Josephson junctions of Weyl and multi-Weyl semimetals
• Disentangling orbital and spin exchange interactions for Co${}^{2+}$ on a rocksalt lattice
• Anomalous lattice contraction and emergent electronic phases in Bi-doped Eu${}_2$Ir${}_2$O${}_7$
• Nodal Semimetals: A Survey on Optical Conductivity
• Pr${}_2$Ir${}_2$O${}_7$: when Luttinger semimetal meets Melko-Hertog-Gingras spin ice state
• The interplay between structural, magnetic and electronic states in the pyrochlore iridate Eu2Ir2O7
• Weyl Rings and enhanced susceptibilities in Pyrochlore Iridates: $k\cdot p$ Analysis of Cluster Dynamical Mean-Field Theory Results
• Transport across junctions of a Weyl and a multi-Weyl semimetal
• Spin-orbit coupling driven insulating state in hexagonal iridates Sr3MIrO6 (M = Sr, Na and Li)
• First-principles studies of spin-orbital physics in pyrochlore oxides
• Transport across junctions of pseudospin-one fermions
• On the Adequacy of the Dynamical Mean Field Theory for Low Density and Dirac Materials
• Weyl-Luttinger phase transition in pyrochlore iridates revealed by Raman scattering
• Electron quasi-itinerancy intertwined with quantum order by disorder in pyrochlore iridate magnetism
• Renormalized density matrix downfolding: A rigorous framework in learning emergent models from ab initio many-body calculations
• Emergence of Spinon Fermi Arcs in the Weyl-Mott Metal-Insulator Transition
• Tunable zero-energy Dirac and Luttinger nodes in a two-dimensional topological superconductor
• Topological strongly correlated phases in orthorhombic diamond lattice compounds
• In-gap states and strain-tuned band convergence in layered structure trivalent iridate K0.75Na0.25IrO2