AI Article Synopsis
- The study uses advanced techniques (DFT and DMFT) to investigate the metal-insulator transition in R_{2}Ir_{2}O_{7}, focusing on various rare earth elements (R=Y, Eu, Sm, Nd, Pr, and Bi).
- It finds that the transition point aligns with the A-cation radius between Nd and Pr, matching experimental results.
- The research concludes that while the magnetic phase in Nd leads to a small magnetic moment, the insulating bulk pyrochlore iridates are categorized as topologically trivial.
Article Abstract
Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in R_{2}Ir_{2}O_{7} (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 Ir^{4+} magnetic moment of ≈0.4 μ_{B} 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.
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| http://dx.doi.org/10.1103/PhysRevLett.118.026404 | DOI Listing |
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