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Role of spin-orbit coupling in the electronic structure of Ir O 2

DOI: 10.1103/PhysRevMaterials.2.065001 DOI Help

Authors: Pranab Kumar Das (1Istituto Officina dei Materiali (IOM)-CNR; 2International Centre for Theoretical Physics) , Jagoda Sławińska (Consiglio Nazionale delle Ricerche (CNR-SPIN)) , Ivana Vobornik (Istituto Officina dei Materiali (IOM)-CNR) , Jun Fujii (Istituto Officina dei Materiali (IOM)-CNR) , Anna Regoutz (Imperial College London) , Juhan M. Kahk (Imperial College London) , David O. Scanlon (University College London; Diamond Light Source) , Benjamin J. Morgan (University of Bath) , Cormac Mcguinness (Trinity College Dublin) , Evgeny Plekhanov (Consiglio Nazionale delle Ricerche (CNR-SPIN)) , Domenico Di Sante (Universität Würzburg) , Ying-sheng Huang (National Taiwan University of Science and Technology) , Ruei-san Chen (National Taiwan University of Science and Technology) , Giorgio Rossi (Istituto Officina dei Materiali (IOM)-CNR; Università di Milano) , Silvia Picozzi (Consiglio Nazionale delle Ricerche (CNR-SPIN)) , William R. Branford (Imperial College London) , Giancarlo Panaccione (Istituto Officina dei Materiali (IOM)-CNR) , David J. Payne (Imperial College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Review Materials , VOL 2

State: Published (Approved)
Published: June 2018

Abstract: The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high-resolution angle-resolved photoemission spectroscopy and first principles calculations (with and without spin-orbit coupling), the electronic structure of the rutile binary iridate, IrO2, is investigated. The detailed study of electronic bands measured on a high-quality single crystalline sample and use of a wide range of photon energy provide a huge improvement over the previous studies. The excellent agreement between theory and experimental results shows that the single-particle DFT description of IrO2 band structure is adequate, without the need of invoking any treatment of correlation effects. Although many observed features point to a 3D nature of the electronic structure, clear surface effects are revealed. The discussion of the orbital character of the relevant bands crossing the Fermi level sheds light on spin-orbit-coupling-driven phenomena in this material, unveiling a spin-orbit-induced avoided crossing, a property likely to play a key role in its large spin Hall effect.

Journal Keywords: Density of states; Fermi surface; First-principles calculations; Spin-orbit coupling; Surface states; Node-line semimetals; Angle-resolved photoemission spectroscopy; Density functional theory; Photoemission spectroscopy

Subject Areas: Materials, Physics

Facility: ELETTRA Sincrotrone