Analysis of the optical conductivity for A2IrO3 (A = Na, Li) from first principles

Abstract

We present results for the optical conductivity of Na2IrO3 within density functional theory by including spin-orbit (SO) and correlation effects (U) as implemented in GGA+SO+U. We identify the various interband transitions and show that the underlying quasi-molecular-orbital nature of the electronic structure in Na2IrO3 translates into distinct features in the optical conductivity. Most importantly, the parity of the quasi-molecular orbitals appears to be the main factor in determining strong and weak optical transitions. We also present optical conductivity calculations for Li2IrO3 and discuss the similarities and differences with Na2IrO3.

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• Importance of anisotropic exchange interactions in honeycomb iridates. Minimal model for zigzag antiferromagnetic order in Na${}_2$IrO${}_3$
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Cited by in corpus (9)

• Models and Materials for Generalized Kitaev Magnetism
• Thermodynamic Evidence of Proximity to a Kitaev Spin-Liquid in Ag${}_3$LiIr${}_2$O${}_6$
• Emergent ultrafast phenomena in correlated oxides and heterostructures
• High-pressure versus isoelectronic doping effect on the honeycomb iridate Na${}_2$IrO${}_3$
• Spectroscopic signatures of molecular orbitals on a honeycomb lattice
• Optical signature of the pressure-induced dimerization in the honeycomb iridate $\alpha$-Li${}_2$IrO${}_3$
• Electronic excitations in $\gamma$-Li${}_2$IrO${}_3$
• Role of disorder in the electronic and magnetic properties of Ag${}_3$LiIr${}_2$O${}_6$
• Fluorite-related iridate Pr${}_3$IrO${}_7$: Crystal growth, structure, magnetism, thermodynamic, and optical properties