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 Γ8+, showing a quadratic band touching, to a Z2 topological insulator.
@article{arxiv.1505.02391,
title = {First-principles study on cubic pyrochlore iridates Y2Ir2O7 and Pr2Ir2O7},
author = {Fumiyuki Ishii and Yo Pierre Mizuta and Takehiro Kato and Taisuke Ozaki and Hongming Weng and Shigeki Onoda},
journal= {arXiv preprint arXiv:1505.02391},
year = {2015}
}