Strengths of plasmon satellites in XPS: Real-time cumulant approach

Rehr, John J.; Kas, Joshua J.

doi:10.1116/6.0001173

Title: Strengths of plasmon satellites in XPS: Real-time cumulant approach

Journal Article · 07 September 2021 · Journal of Vacuum Science and Technology A

DOI: https://doi.org/10.1116/6.0001173 · OSTI ID:1975534

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University of Washington, Seattle, WA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); University of Washington
University of Washington, Seattle, WA (United States)

Plasmon satellites observed in x-ray photoemission spectra (XPS) reflect many-body effects beyond the single-electron approximation. However, theoretical calculations are challenging and simplified theories based on electron gas models are not always satisfactory. Here, a cumulant Green’s function approach with a real-time time-dependent density functional theory calculation of the cumulant is described for calculations of these effects, without the need for adjustable parameters. Here, the approach yields good agreement with experimental XPS results, as illustrated for Ge and Al. Corrections due to extrinsic losses and interference are also briefly discussed.

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Research Organization:: University of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-76SF00515; FG02-97ER45623

OSTI ID:: 1975534

Journal Information:: Journal of Vacuum Science and Technology A, Journal Name: Journal of Vacuum Science and Technology A Journal Issue: 6 Vol. 39; ISSN 0734-2101

Publisher:: American Vacuum Society / AIPCopyright Statement

Country of Publication:: United States

Language:: English

References (31)

Real-time, real-space implementation of the linear response time-dependent density-functional theory Yabana, K.; Nakatsukasa, T.; Iwata, J. -I. physica status solidi (b), Vol. 243, Issue 5 https://doi.org/10.1002/pssb.200642005	journal	April 2006
On the problem of “intrinsic” vs “extrinsic” scattering in x-ray photoemission from core levels of solids Šunjić, M.; Šokčević, D. Solid State Communications, Vol. 18, Issue 3 https://doi.org/10.1016/0038-1098(76)90026-0	journal	January 1976
Strengths of intrinsic plasmon satellites in XPS from adsorbates; Dispersion and lifetime effects Šokčević, D.; Šunjić, M.; Fadley, C. S. Surface Science, Vol. 82, Issue 2 https://doi.org/10.1016/0039-6028(79)90197-3	journal	April 1979
Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules Takimoto, Y.; Vila, F. D.; Rehr, J. J. The Journal of Chemical Physics, Vol. 127, Issue 15 https://doi.org/10.1063/1.2790014	journal	October 2007
Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids Vila, Fernando D.; Strubbe, David A.; Takimoto, Yoshinari The Journal of Chemical Physics, Vol. 133, Issue 3 https://doi.org/10.1063/1.3457362	journal	July 2010
Dynamical effects in electron spectroscopy Zhou, Jianqiang Sky; Kas, J. J.; Sponza, Lorenzo The Journal of Chemical Physics, Vol. 143, Issue 18 https://doi.org/10.1063/1.4934965	journal	November 2015
Unraveling intrinsic correlation effects with angle-resolved photoemission spectroscopy Zhou, Jianqiang Sky; Reining, Lucia; Nicolaou, Alessandro Proceedings of the National Academy of Sciences, Vol. 117, Issue 46 https://doi.org/10.1073/pnas.2012625117	journal	October 2020
A New Approach to the Theory of Photoemission from Solids Bardyszewski, W.; Hedin, L. Physica Scripta, Vol. 32, Issue 4 https://doi.org/10.1088/0031-8949/32/4/033	journal	October 1985
On correlation effects in electron spectroscopies and the GW approximation Hedin, Lars Journal of Physics: Condensed Matter, Vol. 11, Issue 42 https://doi.org/10.1088/0953-8984/11/42/201	journal	October 1999
Multiplet Splitting of Metal-Atom Electron Binding Energies Fadley, C. S.; Shirley, D. A. Physical Review A, Vol. 2, Issue 4 https://doi.org/10.1103/PhysRevA.2.1109	journal	October 1970
Singularities in the X-Ray Spectra of Metals Langreth, David C. Physical Review B, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevB.1.471	journal	January 1970
Core hole processes in x-ray absorption and photoemission by resonant Auger-electron spectroscopy and first-principles theory Woicik, J. C.; Weiland, C.; Rumaiz, A. K. Physical Review B, Vol. 101, Issue 24 https://doi.org/10.1103/PhysRevB.101.245105	journal	June 2020
Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTi O 3 and rutile Ti O 2 : Experiment and first-principles theory with general application to spectroscopic analysis Woicik, J. C.; Weiland, C.; Jaye, C. Physical Review B, Vol. 101, Issue 24 https://doi.org/10.1103/PhysRevB.101.245119	journal	June 2020
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Inelastic photoelectron diffraction Herman, G. S.; Fadley, C. S. Physical Review B, Vol. 43, Issue 8 https://doi.org/10.1103/PhysRevB.43.6792	journal	March 1991
Energy dependence of the outer core-level multiplet structures in atomic Mn and Mn-containing compounds Hermsmeier, B. D.; Fadley, C. S.; Sinkovic, B. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.12425	journal	November 1993
Transition from the adiabatic to the sudden limit in core-electron photoemission Hedin, Lars; Michiels, John; Inglesfield, John Physical Review B, Vol. 58, Issue 23 https://doi.org/10.1103/PhysRevB.58.15565	journal	December 1998
Plasmons in core-level photoemission spectra of Al(111) Biswas, C.; Shukla, A. K.; Banik, S. Physical Review B, Vol. 67, Issue 16 https://doi.org/10.1103/PhysRevB.67.165416	journal	April 2003
Cumulant expansion of the retarded one-electron Green function Kas, J. J.; Rehr, J. J.; Reining, L. Physical Review B, Vol. 90, Issue 8 https://doi.org/10.1103/PhysRevB.90.085112	journal	August 2014
Real-time cumulant approach for charge-transfer satellites in x-ray photoemission spectra Kas, J. J.; Vila, F. D.; Rehr, J. J. Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevB.91.121112	journal	March 2015
Satellite band structure in silicon caused by electron-plasmon coupling Lischner, Johannes; Pálsson, G. K.; Vigil-Fowler, Derek Physical Review B, Vol. 91, Issue 20 https://doi.org/10.1103/PhysRevB.91.205113	journal	May 2015
Particle-hole cumulant approach for inelastic losses in x-ray spectra Kas, J. J.; Rehr, J. J.; Curtis, J. B. Physical Review B, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevB.94.035156	journal	July 2016
Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio Description of Multiple Satellites Guzzo, Matteo; Lani, Giovanna; Sottile, Francesco Physical Review Letters, Vol. 107, Issue 16 https://doi.org/10.1103/PhysRevLett.107.166401	journal	October 2011
Physical Origin of Satellites in Photoemission of Doped Graphene: An Ab Initio G W Plus Cumulant Study Lischner, Johannes; Vigil-Fowler, Derek; Louie, Steven G. Physical Review Letters, Vol. 110, Issue 14 https://doi.org/10.1103/PhysRevLett.110.146801	journal	April 2013
Ab Initio Multiplet-Plus-Cumulant Approach for Correlation Effects in X-Ray Photoelectron Spectroscopy Kas, J. J.; Rehr, J. J.; Devereaux, T. P. Physical Review Letters, Vol. 128, Issue 21 https://doi.org/10.1103/PhysRevLett.128.216401	journal	May 2022
Multiple Plasmon Satellites in Na and Al Spectral Functions from Ab Initio Cumulant Expansion Aryasetiawan, F.; Hedin, L.; Karlsson, K. Physical Review Letters, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevLett.77.2268	journal	September 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Nonlinear response in the cumulant expansion for core-level photoemission Tzavala, Marilena; Kas, J. J.; Reining, Lucia Physical Review Research, Vol. 2, Issue 3 https://doi.org/10.1103/PhysRevResearch.2.033147	journal	July 2020
Precise lattice constants of germanium, aluminum, gallium arsenide, uranium, sulphur, quartz and sapphire Cooper, A. S. Acta Crystallographica, Vol. 15, Issue 6 https://doi.org/10.1107/S0365110X62001474	journal	June 1962
Crystal structures, 2 nd edition. Vol. 1 by R. W. G. Wyckoff Zemann, J. Acta Crystallographica, Vol. 18, Issue 1 https://doi.org/10.1107/S0365110X65000361	journal	January 1965
Collective transport of coupled particles Hennig, D.; Mulhern, C. The European Physical Journal B, Vol. 85, Issue 1 https://doi.org/10.1140/epjb/e2011-20818-1	journal	January 2012

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