J. Phys. Soc. Jpn. 84, 073703 (2015) [5 Pages]
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First-Principles Study on Cubic Pyrochlore Iridates Y2Ir2O7 and Pr2Ir2O7

Fumiyuki Ishii1,, Yo Pierre Mizuta2, Takehiro Kato2, Taisuke Ozaki3, Hongming Weng4, and Shigeki Onoda5,6,
+ Affiliations
1Faculty of Mathematics and Physics, Institute of Science and Engineering, Kanazawa University, Kanazawa 920-1192, Japan2Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192, Japan3Institute for Solid State Physics, The University of Tokyo, Kashiwa, Chiba 277-8581, Japan4Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China5Condensed Matter Theory Laboratory, RIKEN, Wako, Saitama 351-0198, Japan6RIKEN Center for Emergent Matter Science, Wako, Saitama 351-0198, Japan
Received May 11, 2015; Accepted May 18, 2015; Published June 4, 2015

Fully relativistic first-principles electronic structure calculations based on a noncollinear local spin density approximation (LSDA) are performed for pyrochlore iridates Y2Ir2O7 and Pr2Ir2O7. The all-in, all-out antiferromagnetic (AF) order is stablized by the on-site Coulomb repulsion U > Uc in the LSDA+U scheme, with Uc ∼ 1.1 eV and 1.3 eV for Y2Ir2O7 and Pr2Ir2O7, respectively. AF semimetals with and without Weyl points and then a topologically trivial AF insulator successively appear with further increasing U. For U = 1.3 eV, Y2Ir2O7 is a topologically trivial narrow-gap AF insulator having an ordered local magnetic moment ∼0.5μB/Ir, while Pr2Ir2O7 is barely a paramagnetic semimetal with electron and hole concentrations of 0.016/Ir, in overall agreements with experiments. With decreasing oxygen position parameter x describing the trigonal compression of IrO6 octahedra, Pr2Ir2O7 is driven through a non-Fermi-liquid semimetal having only an isolated Fermi point of \(\Gamma _{8}^{ + }\), showing a quadratic band touching, to a Z2 topological insulator.

©2015 The Physical Society of Japan
https://doi.org/10.7566/JPSJ.84.073703

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