Understanding the electronic structure of IrO2 using hard-X-ray photoelectron spectroscopy and density-functional theory

Phys Rev Lett. 2014 Mar 21;112(11):117601. doi: 10.1103/PhysRevLett.112.117601. Epub 2014 Mar 17.

Abstract

The electronic structure of IrO2 has been investigated using hard x-ray photoelectron spectroscopy and density-functional theory. Excellent agreement is observed between theory and experiment. We show that the electronic structure of IrO2 involves crystal field splitting of the iridium 5d orbitals in a distorted octahedral field. The behavior of IrO2 closely follows the theoretical predictions of Goodenough for conductive rutile-structured oxides [J. B. Goodenough, J. Solid State Chem. 3, 490 (1971).