Antiferromagnetic Slater Insulator Phase of Na2IrO3

Abstract

Using a hybrid density-functional theory (DFT) calculation including spin-orbit coupling (SOC), we predict that the zigzag antiferromagnetic (AFM) ground state of the honeycomb layered compound Na2IrO3 opens the observed insulating gap through a long-range magnetic order. We show that the effect of SOC and the correction of self-interaction error inherent in previous local or semilocal DFT calculations play crucial roles in predicting the band gap formation in Na2IrO3. It is revealed that the itinerant AFM order with a strong suppression of the Ir magnetic moment is attributed to a considerable hybridization of the Ir 5d orbitals with the O 2p orbitals. Thus, our results suggest that the insulating phase of Na2IrO3 can be represented as a Slater insulator driven by itinerant magnetism.

14 pages, 4 figures, 2 tables

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Cited by in corpus (13)

• Models and Materials for Generalized Kitaev Magnetism
• Spin-orbit coupling, strong correlation, and insulator-metal transitions: the J${}_{\mathrm{eff}}$ =3\2 ferromagnetic Mott insulator Ba${}_2$NaOsO${}_6$
• From a quasimolecular band insulator to a relativistic Mott insulator in $t_{2g}^5$ systems with a honeycomb lattice structure
• Magnetic anisotropy of the alkali iridate Na${}_2$IrO${}_3$ at high magnetic fields: evidence for strong ferromagnetic Kitaev correlations
• Coupling between Charge, Lattice, Orbital, and Spin in a Charge Density Wave of 1$T$-TaS${}_2$
• Computational Study of the Magnetic Structure of Na${}_2$IrO${}_3$
• Nature of the Insulating Ground State of the 5d PostPerovskite CaIrO3
• Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses
• Observation of metallic surface states in the strongly correlated Kitaev-Heisenberg candidate Na2IrO3
• Electronic and magnetic properties of iridium ilmenites $A$IrO${}_3$ ($A=$ Mg, Zn, and Mn)
• Photoexcited states of the harmonic honeycomb iridate γ-Li${}_2$IrO${}_3$
• The Insulating Nature of Na2IrO3: Mott-type or Slater-type?
• Collective excitations in Na${}_2$IrO${}_3$