Experimental assignment of many-electron excitations in the photoionization of NiO

Woicik, J. C.; Ablett, J. M.; Quackenbush, N. F.; Rumaiz, A. K.; Weiland, C.; Droubay, T. C.; Chambers, S. A.

doi:10.1103/PhysRevB.97.245142

Title: Experimental assignment of many-electron excitations in the photoionization of NiO

Journal Article · Tue Jun 26 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.245142· OSTI ID:1464105

Woicik, J. C. ^[1]; Ablett, J. M. ^[2]; Quackenbush, N. F. ^[1]; Rumaiz, A. K. ^[3]; Weiland, C. ^[1]; Droubay, T. C. ^[4]; Chambers, S. A. ^[4]

National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Materials Measurement Science Division and Material Measurement Lab.
Synchrotron SOLEIL, Saint-Aubin (France)
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate

The absorption of a photon and the emission of an electron is not a simple, two-particle process. The complicated many-electron features observed during core photoionization can therefore reveal many of the hidden secrets about the ground and excited-state electronic structures of a material. Careful analysis of the photon-energy dependence of the Ni KLL Auger deexcitation spectra at and above the Ni 1s photoionization threshold has identified the satellite structure that appears in both the photoelectron emission and the x-ray absorption spectra of NiO as Ni metal 3d e_g → Ni metal 3d e_g and O ligand 2p e_g → Ni metal 3d e_g charge-transfer excitations, respectively. These assignments clarify the conflicting theoretical predictions of the last five decades in addition to other anomalous effects in the spectroscopy of this unique material.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Biological and Environmental Research (BER)

Contributing Organization:: Synchrotron SOLEIL, Saint-Aubin (France)

Grant/Contract Number:: SC0012704; 20170393; 10122

OSTI ID:: 1464105

Alternate ID(s):: OSTI ID: 1457212

Report Number(s):: BNL-207955-2018-JAAM; PRBMDO; TRN: US1902360

Journal Information:: Physical Review B, Vol. 97, Issue 24; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

References (53)

High photon energy spectroscopy of NiO: Experiment and theory Panda, S. K.; Pal, Banabir; Mandal, Suman Physical Review B, Vol. 93, Issue 23 https://doi.org/10.1103/PhysRevB.93.235138	journal	June 2016
Excitation lines and multiple ionization in Auger spectra Fahlman, Anders; Hamrin, Kjell; Axelson, Gunilla Zeitschrift f�r Physik, Vol. 192, Issue 5 https://doi.org/10.1007/BF01325995	journal	October 1966
Synchrotron-radiation study of the satellites in Ni $L_{3}$ - $M_{4}$ , 5 $M_{4}$ , 5 Auger spectra Sarma, D. D.; Carbone, C.; Sen, P. Physical Review B, Vol. 40, Issue 18 https://doi.org/10.1103/PhysRevB.40.12542	journal	December 1989
Core-level x-ray photoemission on NiO in the impurity limit Altieri, S.; Tjeng, L. H.; Tanaka, A. Physical Review B, Vol. 61, Issue 20 https://doi.org/10.1103/PhysRevB.61.13403	journal	May 2000
Character of the insulating state in NiO: A mixture of charge-transfer and Mott-Hubbard character Schuler, T. M.; Ederer, D. L.; Itza-Ortiz, S. Physical Review B, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRevB.71.115113	journal	March 2005
Observation of $dd$ excitations in NiO and ${NiCl}_{2}$ using $K$ -edge resonant inelastic x-ray scattering van Veenendaal, Michel; Liu, Xiaosong; Carpenter, Matthew H. Physical Review B, Vol. 83, Issue 4 https://doi.org/10.1103/PhysRevB.83.045101	journal	January 2011
Charge transfer satellites in x-ray spectra of transition metal oxides Klevak, E.; Kas, J. J.; Rehr, J. J. Physical Review B, Vol. 89, Issue 8 https://doi.org/10.1103/PhysRevB.89.085123	journal	February 2014
Chemical shift in Auger spectra Fahlman, A.; Hamrin, K.; Nordberg, R. Physics Letters, Vol. 20, Issue 2 https://doi.org/10.1016/0031-9163(66)90917-6	journal	February 1966
First-principles calculation of the KLL Auger transition energy in 3d transition metals Ishii, T.; Kövér, L.; Berényi, Z. Journal of Electron Spectroscopy and Related Phenomena, Vol. 137-140 https://doi.org/10.1016/j.elspec.2004.02.064	journal	July 2004
Natural widths of atomic K and L levels, K α X‐ray lines and several K L L Auger lines Krause, M. O.; Oliver, J. H. Journal of Physical and Chemical Reference Data, Vol. 8, Issue 2 https://doi.org/10.1063/1.555595	journal	April 1979
Multiplet ligand-field theory using Wannier orbitals Haverkort, M. W.; Zwierzycki, M.; Andersen, O. K. Physical Review B, Vol. 85, Issue 16 https://doi.org/10.1103/PhysRevB.85.165113	journal	April 2012
Optical Properties of Nickel Oxide Newman, R.; Chrenko, R. M. Physical Review, Vol. 114, Issue 6 https://doi.org/10.1103/PhysRev.114.1507	journal	June 1959
$2 p 3 s 3 p,$ $2 p 3 p 3 p,$ and $2 p 3 s 3 s$ resonant Auger spectroscopy from NiO Finazzi, M.; Brookes, N. B.; de Groot, F. M. F. Physical Review B, Vol. 59, Issue 15 https://doi.org/10.1103/PhysRevB.59.9933	journal	April 1999
Electronic structure of Li-doped NiO van Elp, J.; Eskes, H.; Kuiper, P. Physical Review B, Vol. 45, Issue 4 https://doi.org/10.1103/PhysRevB.45.1612	journal	January 1992
Hard X-ray photoelectron spectroscopy on the GALAXIES beamline at the SOLEIL synchrotron Céolin, D.; Ablett, J. M.; Prieur, D. Journal of Electron Spectroscopy and Related Phenomena, Vol. 190 https://doi.org/10.1016/j.elspec.2013.01.006	journal	October 2013
X-Ray Photoemission Band Structure of Some Transition-Metal Oxides Wertheim, G. K.; Hüfner, S. Physical Review Letters, Vol. 28, Issue 16 https://doi.org/10.1103/PhysRevLett.28.1028	journal	April 1972
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
Simple model of multiple charge states of transition-metal impurities in semiconductors Haldane, F. D. M.; Anderson, P. W. Physical Review B, Vol. 13, Issue 6 https://doi.org/10.1103/PhysRevB.13.2553	journal	March 1976
NiO as a test case for high resolution resonant inelastic soft x-ray scattering Ghiringhelli, G.; Matsubara, M.; Dallera, C. Journal of Physics: Condensed Matter, Vol. 17, Issue 35 https://doi.org/10.1088/0953-8984/17/35/007	journal	August 2005
Resonant valence-band satellites and polar fluctuations in nickel and its compounds Oh, S. -J.; Allen, J. W.; Lindau, I. Physical Review B, Vol. 26, Issue 9 https://doi.org/10.1103/PhysRevB.26.4845	journal	November 1982
Effective Hamiltonian for the superconducting Cu oxides Zhang, F. C.; Rice, T. M. Physical Review B, Vol. 37, Issue 7 https://doi.org/10.1103/PhysRevB.37.3759	journal	March 1988
Density-functional theory and NiO photoemission spectra Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A. Physical Review B, Vol. 48, Issue 23 https://doi.org/10.1103/PhysRevB.48.16929	journal	December 1993
Revisiting the Valence-Band and Core-Level Photoemission Spectra of NiO Taguchi, M.; Matsunami, M.; Ishida, Y. Physical Review Letters, Vol. 100, Issue 20 https://doi.org/10.1103/PhysRevLett.100.206401	journal	May 2008
Angular dependence of X-ray absorption spectra Brouder, C. Journal of Physics: Condensed Matter, Vol. 2, Issue 3 https://doi.org/10.1088/0953-8984/2/3/018	journal	January 1990
Photoemission intensities at the $3 p$ threshold resonance of NiO and Ni Thuler, M. R.; Benbow, R. L.; Hurych, Z. Physical Review B, Vol. 27, Issue 4 https://doi.org/10.1103/PhysRevB.27.2082	journal	February 1983
Challenges from experiment: electronic structure of NiO Kuo, C. -Y.; Haupricht, T.; Weinen, J. The European Physical Journal Special Topics, Vol. 226, Issue 11 https://doi.org/10.1140/epjst/e2017-70061-7	journal	July 2017
LDA+DMFT approach to core-level spectroscopy: Application to $3 d$ transition metal compounds Hariki, Atsushi; Uozumi, Takayuki; Kuneš, Jan Physical Review B, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRevB.96.045111	journal	July 2017
Multielectron satellites and spin polarization in photoemission from Ni compounds Fujimori, Atsushi; Minami, Fujio; Sugano, Satoru Physical Review B, Vol. 29, Issue 9 https://doi.org/10.1103/PhysRevB.29.5225	journal	May 1984
Semi-conductors with partially and with completely filled ₃ d -lattice bands Boer, J. H. de; Verwey, E. J. W. Proceedings of the Physical Society, Vol. 49, Issue 4S https://doi.org/10.1088/0959-5309/49/4S/307	journal	August 1937
K-edge x-ray absorption spectra in transition-metal oxides beyond the single-particle approximation: Shake-up many-body effects Calandra, M.; Rueff, J. P.; Gougoussis, C. Physical Review B, Vol. 86, Issue 16 https://doi.org/10.1103/PhysRevB.86.165102	journal	October 2012
The Basis of the Electron Theory of Metals, with Special Reference to the Transition Metals Mott, N. F. Proceedings of the Physical Society. Section A, Vol. 62, Issue 7 https://doi.org/10.1088/0370-1298/62/7/303	journal	July 1949
Nonlocal screening effects in 2 p x-ray photoemission spectroscopy core-level line shapes of transition metal compounds van Veenendaal, M. A.; Sawatzky, G. A. Physical Review Letters, Vol. 70, Issue 16 https://doi.org/10.1103/PhysRevLett.70.2459	journal	April 1993
Aspects of the correlation effects, antiferromagnetic order, and translational symmetry of the electronic structure of NiO and CoO Shen, Z. -X.; Shih, C. K.; Jepsen, O. Physical Review Letters, Vol. 64, Issue 20 https://doi.org/10.1103/PhysRevLett.64.2442	journal	May 1990
Observation of the Auger Resonant Raman Effect Brown, George S.; Chen, Mau Hsiung; Crasemann, Bernd Physical Review Letters, Vol. 45, Issue 24 https://doi.org/10.1103/PhysRevLett.45.1937	journal	December 1980
Valence-band photoemission and optical absorption in nickel compounds Fujimori, Atsushi; Minami, Fujio Physical Review B, Vol. 30, Issue 2 https://doi.org/10.1103/PhysRevB.30.957	journal	July 1984
Crystal-field excitations in NiO studied with hard x-ray resonant inelastic x-ray scattering at the $Ni K$ edge Huotari, Simo; Pylkkänen, Tuomas; Vankó, György Physical Review B, Vol. 78, Issue 4 https://doi.org/10.1103/PhysRevB.78.041102	journal	July 2008
Radiationless resonant Raman scattering at the Ar K edge LeBrun, T.; Southworth, S. H.; Armen, G. B. Physical Review A, Vol. 60, Issue 6 https://doi.org/10.1103/PhysRevA.60.4667	journal	December 1999
Analysis of KLL Auger spectra excited by X-rays from Ni and Cu metal surfaces Egri, S.; Kövér, L.; Cserny, I. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 369 https://doi.org/10.1016/j.nimb.2015.10.027	journal	February 2016
Electron spectroscopy of the nickel-oxygen system Kim, K. S.; Davis, R. E. Journal of Electron Spectroscopy and Related Phenomena, Vol. 1, Issue 3 https://doi.org/10.1016/0368-2048(72)85014-X	journal	January 1972
Loss for photoemission versus gain for Auger: Direct experimental evidence of crystal-field splitting and charge transfer in photoelectron spectroscopy Woicik, J. C.; Weiland, C.; Rumaiz, A. K. Physical Review B, Vol. 91, Issue 20 https://doi.org/10.1103/PhysRevB.91.201412	journal	May 2015
Magnetic Structures of MnO, FeO, CoO, and NiO Roth, W. L. Physical Review, Vol. 110, Issue 6 https://doi.org/10.1103/PhysRev.110.1333	journal	June 1958
High-Resolution X-Ray Photoemission Spectrum of the Valence Bands of Gold Shirley, D. A. Physical Review B, Vol. 5, Issue 12 https://doi.org/10.1103/PhysRevB.5.4709	journal	June 1972
Charge Transfer Excitation in Resonant X-ray Emission Spectroscopy of NiO Matsubara, Masahiko; Uozumi, Takayuki; Kotani, Akio Journal of the Physical Society of Japan, Vol. 74, Issue 7 https://doi.org/10.1143/JPSJ.74.2052	journal	July 2005
X-ray standing-wave investigations of valence electronic structure Woicik, J. C.; Nelson, E. J.; Heskett, D. Physical Review B, Vol. 64, Issue 12 https://doi.org/10.1103/PhysRevB.64.125115	journal	September 2001
The resonant Auger effect Armen, G. Bradley; Aksela, Helena; Åberg, Teijo Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 33, Issue 2 https://doi.org/10.1088/0953-4075/33/2/201	journal	January 2000
Epitaxial Growth and Properties of Doped Transition Metal and Complex Oxide Films Chambers, Scott A. Advanced Materials, Vol. 22, Issue 2 https://doi.org/10.1002/adma.200901867	journal	January 2010
Hard X-ray resonant electronic spectroscopy in transition metal oxides Le Fèvre, P.; Magnan, H.; Chandesris, D. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 547, Issue 1 https://doi.org/10.1016/j.nima.2005.05.023	journal	July 2005
Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion Alidoust, Nima; Toroker, Maytal Caspary; Carter, Emily A. The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp500878s	journal	April 2014
Electronic structure of NiO: Correlation and band effects Shen, Z. -X.; List, R. S.; Dessau, D. S. Physical Review B, Vol. 44, Issue 8 https://doi.org/10.1103/PhysRevB.44.3604	journal	August 1991
Resonant photoelectron spectroscopy on NiO Tjernberg, O.; Söderholm, S.; Karlsson, U. O. Physical Review B, Vol. 53, Issue 15 https://doi.org/10.1103/PhysRevB.53.10372	journal	April 1996
Electronic structures of NiO, CoO, and FeO studied by 2 p core-level x-ray photoelectron spectroscopy Lee, Geunseop; Oh, S. -J. Physical Review B, Vol. 43, Issue 18 https://doi.org/10.1103/PhysRevB.43.14674	journal	June 1991
Theoretical and experimental study of resonant inelastic X-ray scattering for NiO Kotani, A.; Matsubara, M.; Uozumi, T. Radiation Physics and Chemistry, Vol. 75, Issue 11 https://doi.org/10.1016/j.radphyschem.2005.07.025	journal	November 2006
Lattice distortion and electronic structure of magnesium-doped nickel oxide epitaxial thin films Chen, Yanna; Sakata, Osami; Yamauchi, Ryosuke Physical Review B, Vol. 95, Issue 24 https://doi.org/10.1103/PhysRevB.95.245301	journal	June 2017

Figures / Tables (6)

Similar Records

Experimental assignment of many-electron excitations in the photoionization of NiO

Journal Article · Fri Jun 15 00:00:00 EDT 2018 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1464105

Woicik, Joseph C.; Ablett, James; Quackenbush, Nicholas; +4 more

Spectromicroscopy study of interfacial Co/NiO(001)

Journal Article · Sun Sep 26 00:00:00 EDT 2010 · Physical Review B · OSTI ID:1464105

van der Laan, Gerrit; Telling, Neil; Potenza, Alberto; +2 more

Characterization of charge transfer excitations in hexacyanomanganate(III) with Mn K-edge resonant inelastic x-ray scattering

Journal Article · Wed Apr 07 00:00:00 EDT 2010 · Journal of Chemical Physics · OSTI ID:1464105

Meyer, Drew A; Xuena, Zhang; Gaffney, Kelly J; +1 more

Related Subjects

36 MATERIALS SCIENCE
74 ATOMIC AND MOLECULAR PHYSICS
electronic structure
auger electron spectroscopy
photoemission spectroscopy
x-ray absorption spectroscopy
photoexcitation

Title: Experimental assignment of many-electron excitations in the photoionization of NiO

Citation Formats

References (53)

Figures / Tables (6)

Similar Records

Related Subjects