Understanding the Electronic Structure of ${\mathrm{IrO}}_{2}$ Using Hard-X-ray Photoelectron Spectroscopy and Density-Functional Theory

Understanding the Electronic Structure of ${IrO}_{2}$ Using Hard-X-ray Photoelectron Spectroscopy and Density-Functional Theory

J. M. Kahk, C. G. Poll, F. E. Oropeza, J. M. Ablett, D. Céolin, J-P. Rueff, S. Agrestini, Y. Utsumi, K. D. Tsuei, Y. F. Liao, F. Borgatti, G. Panaccione, A. Regoutz, R. G. Egdell, B. J. Morgan, D. O. Scanlon, and D. J. Payne

Phys. Rev. Lett. 112, 117601 – Published 17 March 2014

Abstract

The electronic structure of ${IrO}_{2}$ 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 ${IrO}_{2}$ involves crystal field splitting of the iridium $5 d$ orbitals in a distorted octahedral field. The behavior of ${IrO}_{2}$ closely follows the theoretical predictions of Goodenough for conductive rutile-structured oxides [J. B. Goodenough, J. Solid State Chem. 3, 490 (1971)]. Strong satellites associated with the core lines are ascribed to final state screening effects. A simple plasmon model for the satellites applicable to many other metallic oxides appears to be not valid for ${IrO}_{2}$ .

Received 13 September 2013

DOI:https://doi.org/10.1103/PhysRevLett.112.117601

Authors & Affiliations

J. M. Kahk¹, C. G. Poll¹, F. E. Oropeza¹, J. M. Ablett², D. Céolin², J-P. Rueff², S. Agrestini³, Y. Utsumi³, K. D. Tsuei⁴, Y. F. Liao⁴, F. Borgatti⁵, G. Panaccione⁶, A. Regoutz⁷, R. G. Egdell⁷, B. J. Morgan⁸, D. O. Scanlon^9,10, and D. J. Payne^1,*

¹Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom
²Synchrotron SOLEIL, L’Orme des Merisiers, BP 48 Saint-Aubin, 91192 Gif-sur-Yvette, France
³Max Planck Institute for Chemical Physics of Solids, Nöthnitzerstr. 40, 01187 Dresden, Germany
⁴National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu 30077, Taiwan
⁵Consiglio Nazionale delle Ricerche, Istituto per lo Studio dei Materiali Nanostrutturati (CNR-ISMN), via P. Gobetti n.101, I-40129 Bologna, Italy
⁶Istituto Officina dei Materiali (IOM)-CNR, Laboratorio TASC, in Area Science Park, S.S.14, Km 163.5, I-34149 Trieste, Italy
⁷Department of Chemistry, University of Oxford, Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, United Kingdom
⁸Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
⁹University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom
¹⁰Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, United Kingdom

^*To whom all correspondence should be addressed. d.payne@imperial.ac.uk

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Vol. 112, Iss. 11 — 21 March 2014

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Physical Review Letters

Understanding the Electronic Structure of IrO2 Using Hard-X-ray Photoelectron Spectroscopy and Density-Functional Theory

J. M. Kahk, C. G. Poll, F. E. Oropeza, J. M. Ablett, D. Céolin, J-P. Rueff, S. Agrestini, Y. Utsumi, K. D. Tsuei, Y. F. Liao, F. Borgatti, G. Panaccione, A. Regoutz, R. G. Egdell, B. J. Morgan, D. O. Scanlon, and D. J. Payne

Phys. Rev. Lett. 112, 117601 – Published 17 March 2014

Abstract

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Understanding the Electronic Structure of ${IrO}_{2}$ Using Hard-X-ray Photoelectron Spectroscopy and Density-Functional Theory