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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Cited by in corpus (1)

• Weyl Rings and enhanced susceptibilities in Pyrochlore Iridates: $k\cdot p$ Analysis of Cluster Dynamical Mean-Field Theory Results