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New paper on “Charge transfer energy in iridates: a hard x-ray photoelectron spectroscopy study”

Charge transfer energy in iridates: a hard x-ray photoelectron spectroscopy study

We have investigated the electronic structure of iridates in the double perovskite crystal structure containing either Ir4+ or Ir5+ using hard x-ray photoelectron spectroscopy. The experimental valence band spectra can be well reproduced using tight binding calculations including only the Ir 5d, O 2p and O 2s orbitals with parameters based on the downfolding of the density-functional band structure results. We found that regardless of the A and B cations, the A2BIrO6 iridates have essentially zero O 2p to Ir 5d charge transfer energies. Hence, double perovskite iridates turn out to be extremely covalent systems with the consequence being that the magnetic exchange interactions become very long-ranged, thereby hampering the materialization of the long-sought Kitaev physics. Nevertheless, it still would be possible to realize a spin-liquid system using the iridates with a proper tuning of the various competing exchange interactions.

Phys. Rev. Research 2, 033201 (2020)