title: Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates.
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.
authors.affiliation: Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA.|Institute of Materials Science, Technische Universität Darmstadt, 64287 Darmstadt, Germany.
authors.forename: Hongbin
authors.initials: H
authors.lastname: Zhang
authors.affiliation: Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA.
authors.forename: Kristjan
authors.initials: K
authors.lastname: Haule
authors.affiliation: Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA.
authors.forename: David
authors.initials: D
authors.lastname: Vanderbilt