Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 84, Issue 7, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.7566/JPSJ.84.073703
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Funding
- Japan Society for the Promotion of Science [24740253, 25104714, 25790007, 15H01015, 15H03692]
- RIKEN iTHES Project
- MEXT HPCI Strategic Program
- National Science Foundation [PHYS-1066293]
- Grants-in-Aid for Scientific Research [15H01015, 24740253, 25790007, 25104714, 15H03692] Funding Source: KAKEN
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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 > U-c in the LSDA+U scheme, with U-c similar to 1.1 eV and 1.3 eV for Y2Ir2O7 and Y2Ir2O7, 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 similar to 0.5 mu(B)/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 Z(2) topological insulator.
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