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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• Dominant Kitaev interactions in the honeycomb materials Na${}_3$Co${}_2$SbO${}_6$ and Na${}_2$Co${}_2$TeO${}_6$
• Role of Hydrogen in the spin-orbital-entangled quantum liquid candidate H${}_3$LiIr${}_2$O${}_6$
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• Photoexcited states of the harmonic honeycomb iridate γ-Li${}_2$IrO${}_3$
• Optical signature of the pressure-induced dimerization in the honeycomb iridate $\alpha$-Li${}_2$IrO${}_3$
• Spectroscopic signatures of molecular orbitals on a honeycomb lattice
• Electronic excitations in $\gamma$-Li${}_2$IrO${}_3$
• Tracking local magnetic dynamics via high-energy charge excitations in a relativistic Mott insulator
• Spin-orbit interaction driven collective electron-hole excitations in a noncentrosymmetric nodal loop Weyl semimetal
• The Insulating Nature of Na2IrO3: Mott-type or Slater-type?
• Multiband $d-p$ model and self-doping in the electronic structure of Ba${}_2$IrO${}_4$
• 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
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