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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.
Physical Review Letters (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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