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Insights into the electronic structure of OsO 2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

DOI: 10.1103/PhysRevMaterials.3.025001 DOI Help

Authors: Anna Regoutz (Imperial College London) , Alex M. Ganose (University College London; Diamond Light Source) , Lars Blumenthal (Imperial College London; Thomas Young Centre for Theory and Simulation of Materials) , Christoph Schlueter (Diamond Light Source) , Tien-lin Lee (Diamond Light Source) , Gregor Kieslich (Technical University of Munich) , Anthony K. Cheetham (University of Cambridge) , Gwilherm Kerherve (Imperial College London) , Ying-sheng Huang (National Taiwan University of Science and Technology) , Ruei-san Chen (National Taiwan University of Science and Technology) , Giovanni Vinai (Laboratorio TASC, IOM-CNR) , Tommaso Pincelli (Laboratorio TASC, IOM-CNR) , Giancarlo Panaccione (Laboratorio TASC, IOM-CNR) , Kelvin H. L. Zhang (University of Cambridge) , Russell G. Egdell (University of Oxford) , Johannes Lischner (Imperial College London; Thomas Young Centre for Theory and Simulation of Materials) , David O. Scanlon (University College London; Diamond Light Source) , David J. Payne (Imperial College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Review Materials , VOL 3

State: Published (Approved)
Published: February 2019
Diamond Proposal Number(s): 12673

Abstract: Theory and experiment are combined to gain an understanding of the electronic properties of OsO2, a poorly studied metallic oxide that crystallizes in the rutile structure. Hard and soft valence-band x-ray photoemission spectra of OsO2 single crystals are in broad agreement with the results of density-functional-theory calculations, aside from a feature shifted to high binding energy of the conduction band. The energy shift corresponds to the conduction electron plasmon energy measured by reflection electron energy loss spectroscopy. The plasmon satellite is reproduced by many-body perturbation theory.

Journal Keywords: Density of states; Electronic structure; Plasmons; Structural properties; Surface & interfacial phenomena; Crystalline systems; Oxides; Single crystal materials; Band structure methods; Density functional theory; First-principles calculations; GW method

Subject Areas: Physics, Materials


Instruments: I09-Surface and Interface Structural Analysis