Abstract
We have studied in detail the electronic structure of IrO2 including spin orbit coupling (SOC) and electron-electron interaction, both within the generalized gradient approximation plus Hubbard U (GGA+U) and GGA plus dynamical mean field theory (GGA+DMFT) approximations. Our calculations reveal that the Ir t2g states at the Fermi level largely retain the Jeff=12 character, suggesting that this complex spin orbit entangled state may be robust even in metallic IrO2 . We have calculated the phase diagram for the ground state of IrO2 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 IrO2 .
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