Effect of spin orbit coupling and Hubbard $U$ on the electronic structure of IrO${}_2$

Abstract

We have studied in detail the electronic structure of IrO${}_2$ including spin-orbit coupling (SOC) and electron-electron interaction, both within the GGA+U and GGA+DMFT approximations. Our calculations reveal that the Ir t${}_{2g}$ states at the Fermi level largely retain the J${}_{\mathrm{eff}}$ = $\frac{1}{2}$ character, suggesting that this complex spin-orbit entangled state may be robust even in metallic IrO${}_2$. We have calculated the phase diagram for the ground state of IrO${}_2$ as a function of $U$ and find a metal insulator transition that coincides with a magnetic phase change, where the effect of SOC is only to reduce the critical values of $U$ necessary for the transition. We also find that dynamic correlations, as given by the GGA+DMFT calculations, tend to suppress the spin-splitting, yielding a Pauli paramagnetic metal for moderate values of the Hubbard $U$. Our calculated optical spectra and photoemission spectra including SOC are in good agreement with experiment demonstrating the importance of SOC in IrO${}_2$.

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• Spin-orbit effects in pentavalent Iridates: Models and materials
• DFT+$U$ within the framework of linear combination of numerical atomic orbitals
• First-principles-based calculation of branching ratio for 5$\mathbf{d}$, 4$\mathbf{d}$, and 3$\mathbf{d}$ transition metal systems
• Doping induced site-selective Mott insulating phase in LaFeO${}_3$