Topological Quantum Phase Transition in 5d Transition Metal Oxide Na2IrO3

Abstract

We predict a quantum phase transition from normal to topological insulators in the 5d transition metal oxide Na 2IrO 3, 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 Na 2IrO 3 model structures show that the interlayer distance can be an important parameter for the existence of a three-dimensional strong topological insulator phase. Na 2IrO 3 is suggested to be a candidate material which can have both a nontrivial topology of bands and strong electron correlations. © 2012 American Physical Society.