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Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates

Zhang, Hongbin and Haule, Kristjan and Vanderbilt, David (2017):
Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates.
118, In: Physical Review Letters, (2), American Physical Society, ISSN 0031-9007, DOI: 10.1103/PhysRevLett.118.026404,
[Online-Edition: https://doi.org/10.1103/PhysRevLett.118.026404],
[Article]

Abstract

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 approximate to 0.4 mu(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.

Item Type: Article
Erschienen: 2017
Creators: Zhang, Hongbin and Haule, Kristjan and Vanderbilt, David
Title: Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates
Language: English
Abstract:

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 approximate to 0.4 mu(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.

Journal or Publication Title: Physical Review Letters
Volume: 118
Number: 2
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Theory of Magnetic Materials
Date Deposited: 27 Jul 2017 11:18
DOI: 10.1103/PhysRevLett.118.026404
Official URL: https://doi.org/10.1103/PhysRevLett.118.026404
Funders: This work is supported by the NSF-DMREF program under No. DMR-1233349.
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