Lifetime effects and satellites in the photoelectron spectrum of tungsten metal

DOI: 10.1103/PhysRevB.105.045129

Authors: C. Kalha (University College London) , L. E. Ratcliff (Imperial College London; Thomas Young Centre for Theory and Simulation of Materials) , J. J. Gutiérrez Moreno (Barcelona Supercomputing Center (BSC)) , S. Mohr (Barcelona Supercomputing Center (BSC); Nextmol (Bytelab Solutions SL)) , M. Mantsinen (Barcelona Supercomputing Center (BSC); ICREA) , N. K. Fernando (University College London) , P. K. Thakur (Diamond Light Source) , T.-L. Lee (Diamond Light Source) , H.-H. Tseng (Thermo Fisher Scientific) , T. S. Nunney (Thermo Fisher Scientific) , J. M. Kahk (Imperial College London; University of Tartu) , J. Lischner (Imperial College London; Thomas Young Centre for Theory and Simulation of Materials) , A. Regoutz (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Review B , VOL 105

State: Published (Approved)
Published: January 2022
Diamond Proposal Number(s): 27164

Abstract: Tungsten (W) is an important and versatile transition metal and has a firm place at the heart of many technologies. A popular experimental technique for the characterization of tungsten and tungsten-based compounds is x-ray photoelectron spectroscopy (XPS), which enables the assessment of chemical states and electronic structure through the collection of core level and valence band spectra. However, in the case of tungsten metal, open questions remain regarding the origin, nature, and position of satellite features that are prominent in the photoelectron spectrum. These satellites are a fingerprint of the electronic structure of the material and have not been thoroughly investigated, at times leading to their misinterpretation. The present work combines high-resolution soft and hard x-ray photoelectron spectroscopy (SXPS and HAXPES) with reflected electron energy loss spectroscopy (REELS) and a multitiered ab initio theoretical approach, including density functional theory (DFT) and many-body perturbation theory (G0W0 and GW + C ), to disentangle the complex set of experimentally observed satellite features attributed to the generation of plasmons and interband transitions. This combined experiment-theory strategy is able to uncover previously undocumented satellite features, improving our understanding of their direct relationship to tungsten's electronic structure. Furthermore, it lays the groundwork for future studies into tungsten-based mixed-metal systems and holds promise for the reassessment of the photoelectron spectra of other transition and post-transition metals, where similar questions regarding satellite features remain.

Journal Keywords: Density of states; Electronic structure; Surface & interfacial phenomena; Elemental metals; Metals; Density functional theory; Electron energy loss spectroscopy; First-principles calculations; GW method

Subject Areas: Materials, Physics


Instruments: I09-Surface and Interface Structural Analysis

Added On: 26/01/2022 09:53

Discipline Tags:

Surfaces Physics Hard condensed matter - structures Materials Science Metallurgy

Technical Tags:

Spectroscopy X-ray Photoelectron Spectroscopy (XPS) Hard X-ray Photoelectron Spectroscopy (HAXPES)