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

References in corpus (10)

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• 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
• Comparative studies of low temperature X-ray diffraction experiments on R2Ir2O7 (R = Nd, Eu, and Pr)
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Cited by in corpus (6)

• The study of magnetic topological semimetals by first principles calculations
• Josephson junctions of Weyl and multi-Weyl semimetals
• Anomalous lattice contraction and emergent electronic phases in Bi-doped Eu${}_2$Ir${}_2$O${}_7$
• 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
• Electron quasi-itinerancy intertwined with quantum order by disorder in pyrochlore iridate magnetism