Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates

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Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in R2Ir2O7 (R=Y, Eu, Sm, Nd, Pr, and Bi) and the topological nature of the insulating compounds. Accurate free energies evaluated using the charge self-consistent DFT+DMFT method reveal that the metal-insulator transition occurs for an A-cation radius between that of Nd and Pr, in agreement with experiments. The all-in-all-out magnetic phase, which is stable in the Nd compound but not the Pr one, gives rise to a small Ir4+ magnetic moment of ≈0.4 μB and opens a sizable correlated gap. We demonstrate that within this state-of-the-art theoretical method, the insulating bulk pyrochlore iridates are topologically trivial.

Original languageEnglish (US)
Article number026404
JournalPhysical review letters
Issue number2
StatePublished - Jan 12 2017

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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