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${}_3$.

5 page, 4 figures, Supplementary material

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