Electronic excitations in the edge-shared relativistic Mott insulator: Na$_2$IrO$_3$

Abstract

We have investigated the excitation spectra of $j_{eff}$=$\frac{1}{2}$ Mott insulator Na$_2$IrO$_3$. Taking into account a relativistic multiplet structure of Ir ions, we have calculated the optical conductivity $\sigma(\omega)$ and resonant inelastic x-ray scattering (RIXS) spectra, which manifest different features from those of a canonical $j_{eff}$=$\frac{1}{2}$ system Sr$_2$IrO$_4$.Distinctly from the two-peak structure in Sr$_2$IrO$_4$, $\sigma(\omega)$ in Na$_2$IrO$_3$ has a broad single peak dominated by interband transitions from $j_{eff}$=$\frac{3}{2}$ to $\frac{1}{2}$. RIXS spectra exhibit the spin-orbit (SO) exciton that has a two-peak structure arising from the crystal-field effect, and the magnon peak at energies much lower than in Sr$_2$IrO$_4$. In addition, a small peak near the optical absorption edge is found in RIXS spectra, originating from the coupling between the electron-hole ($e$-$h$) excitation and the SO exciton. Our findings corroborate the validity of the relativistic electronic structure and importance of both itinerant and local features in Na$_2$IrO$_3$.