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# Topological Quantum Phase Transition in 5d Transition Metal Oxide Na2IrO3

Department of Physics and Astronomy and Center for Strongly Correlated Materials Research, Seoul National University, Seoul 151-747, Korea.
(Impact Factor: 7.51). 03/2012; 108(10):106401. DOI: 10.1103/PhysRevLett.108.106401
Source: PubMed

ABSTRACT

We predict a quantum phase transition from normal to topological insulators in the 5d transition metal oxide Na2IrO3, where the transition can be driven by the change of the long-range hopping and trigonal crystal field terms. From the first-principles-derived tight-binding Hamiltonian, we determine the phase boundary through the parity analysis. In addition, our first-principles calculations for Na2IrO3 model structures show that the interlayer distance can be an important parameter for the existence of a three-dimensional strong topological insulator phase. Na2IrO3 is suggested to be a candidate material which can have both a nontrivial topology of bands and strong electron correlations.

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• "In fact, such a transition can appear in 5d transition-metal-oxides. In this respect, perovskite iridates [30] [31] [32] [33] have been theoretically predicted to be a possible host for a correlated TI phase. Here, we propose that platinum oxides can be another promising platform for studying correlated TIs. "
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ABSTRACT: Topological insulators in the presence of strong Coulomb interaction constitute novel phases of matter. Transitions between these phases can be driven by single-particle or many-body effects. On the basis of {\it ab-initio} calculations, we identify a concrete material, {\it i.e.} Ca$_{2}$PtO$_{4}$, that turns out to be a hole-doped weak topological insulator. Interestingly, the Pt-$d$ orbitals in this material are relevant for the band inversion that gives rise to the topological phase. Therefore, Coulomb interaction should be of importance in Ca$_{2}$PtO$_{4}$. To study the influence of interactions on the weak topological insulating phase, we look at a toy model corresponding to a layer-stacked 3D version of the Bernevig-Hughes-Zhang model with local interactions. For small to intermediate interaction strength, we discover novel interaction-driven topological phase transitions between the weak topological insulator and two Dirac semimetal phases. The latter correspond to gapless topological phases. For strong interactions, the system eventually becomes a Mott insulator.
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##### Article: Spin-Orbital Locking, Emergent Pseudo-Spin, and Magnetic order in Honeycomb Lattice Iridates
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ABSTRACT: The nature of the effective spin Hamiltonian and magnetic order in the honeycomb iridates is explored by considering a trigonal crystal field effect and spin-orbit coupling. Starting from a Hubbard model, an effective spin Hamiltonian is derived in terms of an emergent pseudo-spin-1/2 moment in the limit of large trigonal distortions and spin-orbit coupling. The present pseudo-spins arise from a spin-orbital locking and are different from the jeff = 1/2 moments that are obtained when the spin-orbit coupling dominates and trigonal distortions are neglected. The resulting spin Hamiltonian is anisotropic and frustrated by further neighbour interactions. Mean field theory suggests a ground state with 4-sublattice zig-zag magnetic order in a parameter regime that can be relevant to the honeycomb iridate compound Na2IrO3, where similar magnetic ground state has recently been observed. Various properties of the phase, the spin-wave spectrum and experimental consequences are discussed. The present approach contrasts with the recent proposals to understand iridate compounds starting from the strong spin-orbit coupling limit and neglecting non-cubic lattice distortions.
Preview · Article · Aug 2011 · New Journal of Physics
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##### Article: Direct evidence of a zigzag spin-chain structure in the honeycomb lattice: A neutron and x-ray diffraction investigation of single-crystal Na 2 IrO 3
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ABSTRACT: We have combined single crystal neutron and x-ray diffractions to investigate the magnetic and crystal structures of the honeycomb lattice $\rm Na_2IrO_3$. The system orders magnetically below $18.1(2)$ K with Ir$^{4+}$ ions forming zigzag spin chains within the layered honeycomb network with ordered moment of $\rm 0.22(1) \mu_B$/Ir site. Such a configuration sharply contrasts the N{\'{e}}el or stripe states proposed in the Kitaev-Heisenberg model. The structure refinement reveals that the Ir atoms form nearly ideal 2D honeycomb lattice while the $\rm IrO_6$ octahedra experience a trigonal distortion that is critical to the ground state. The results of this study provide much-needed experimental insights into the magnetic and crystal structure crucial to the understanding of the exotic magnetic order and possible topological characteristics in the 5$d$-electron based honeycomb lattice.
Full-text · Article · Feb 2012 · Physical Review B