Revisiting the K-edge X-ray absorption fine structure of Si, Ge–Si alloys, and the isoelectronic series: CuBr, ZnSe, GaAs, and Ge

Shirley, Eric L.; Woicik, Joseph C.

doi:10.1039/d2cp00912a

Title: Revisiting the K-edge X-ray absorption fine structure of Si, Ge–Si alloys, and the isoelectronic series: CuBr, ZnSe, GaAs, and Ge

Journal Article · 17 August 2022 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/d2cp00912a · OSTI ID:1982239

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National Institute of Standards and Technology, Gaithersburg, MD (United States)

Extended X-ray absorption fine structure (EXAFS) has evolved into an unprecedented local-structure technique that is routinely used to study materials’ problems in the biological, chemical, and physical sciences. Like many other experimental techniques, EXAFS also requires that several key atomic parameters must be known a priori before structural information can be quantitatively determined. Utilizing current analytical methods, we revisit the isoelectronic series CuBr, ZnSe, GaAs, and Ge originally studied by Stern et al. during the early development of EXAFS. We demonstrate that the ab initio EXAFS code FEFF accurately predicts the atomic phase shifts and backscattering amplitudes that are primarily functions of the sum of atomic numbers Z along an EXAFS scattering path. We also investigate quantitative fitting and first- and second-shell phase transferability together with problems that arise if a backscattering atom is identified incorrectly in an EXAFS fitting model. Features in the near-edge region, on the other hand, are shown to require a comprehensive treatment of the band structure and density-of-states, including effects of the screened Coulomb interaction between the photoelectron and core hole. Here, we demonstrate that the Bethe–Salpeter equation (BSE) accurately captures the NEXAFS (or XANES) portion of the spectrum for the isoelectronic series in addition to Si and Ge–Si alloys, including within a few eV of the absorption edge, where band structure and excitonic effects are most important.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0012704

OSTI ID:: 1982239

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 35 Vol. 24; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (58)

Widths of the Atomic k–n7 Levels Campbell, J. L.; Papp, Tibor Atomic Data and Nuclear Data Tables, Vol. 77, Issue 1 https://doi.org/10.1006/adnd.2000.0848	journal	January 2001
EXAFS: Basic Principles and Data Analysis Teo, Boon K. Inorganic Chemistry Concepts https://doi.org/10.1007/978-3-642-50031-2	book	January 1986
The study of disordered systems by EXAFS: Limitations Eisenberger, P.; Brown, George S. Solid State Communications, Vol. 29, Issue 6 https://doi.org/10.1016/0038-1098(79)90790-7	journal	February 1979
Splitting of the “white line” 1s absorption edge in crystalline Si, SiGe, and dilute SiGe Woicik, J. C.; List, R. S.; Pate, B. B. Solid State Communications, Vol. 65, Issue 7 https://doi.org/10.1016/0038-1098(88)90364-X	journal	February 1988
Application of the ratio method of EXAFS analysis to disordered systems Bunker, Grant Nuclear Instruments and Methods in Physics Research, Vol. 207, Issue 3 https://doi.org/10.1016/0167-5087(83)90655-5	journal	April 1983
Performance of InSb/KDP monochromator crystal pair Karlin, B. A.; Woicik, J. C.; Cowan, P. L. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 347, Issue 1-3 https://doi.org/10.1016/0168-9002(94)91910-0	journal	August 1994
EXAFS Debye-Waller factor of ZnSe Diop, D.; Grisenti, R. Physica B: Condensed Matter, Vol. 208-209 https://doi.org/10.1016/0921-4526(94)00659-J	journal	March 1995
Efficient implementation of core-excitation Bethe–Salpeter equation calculations Gilmore, K.; Vinson, John; Shirley, E. L. Computer Physics Communications, Vol. 197 https://doi.org/10.1016/j.cpc.2015.08.014	journal	December 2015
Beyond muffin-tin model for theoretical analysis of As K-edge XANES of InAs Smolentsev, Grigory; Soldatov, Alexander V.; Joly, Yves Radiation Physics and Chemistry, Vol. 75, Issue 11 https://doi.org/10.1016/j.radphyschem.2005.10.024	journal	November 2006
A new model dielectric function for loss functions and electron damping Shirley, Eric L. Radiation Physics and Chemistry, Vol. 167 https://doi.org/10.1016/j.radphyschem.2019.02.024	journal	February 2020
Local screening of a core hole: A real-space approach applied to hafnium oxide Shirley, Eric L. Ultramicroscopy, Vol. 106, Issue 11-12 https://doi.org/10.1016/j.ultramic.2006.05.008	journal	October 2006
Theoretical x-ray absorption fine structure standards Rehr, J. J.; Mustre de Leon, J.; Zabinsky, S. I. Journal of the American Chemical Society, Vol. 113, Issue 14 https://doi.org/10.1021/ja00014a001	journal	July 1991
Ab initio calculations of amplitude and phase functions for extended x-ray absorption fine structure spectroscopy Teo, Boon-Keng; Lee, P. A. Journal of the American Chemical Society, Vol. 101, Issue 11 https://doi.org/10.1021/ja00505a003	journal	May 1979
Advances in modelling X-ray absorption spectroscopy data using reverse Monte Carlo Di Cicco, Andrea; Iesari, Fabio Physical Chemistry Chemical Physics, Vol. 24, Issue 11 https://doi.org/10.1039/D1CP05525A	journal	January 2022
High resolution x‐ray absorption spectroscopy with absolute energy calibration for the determination of absorption edge energies Kraft, S.; Stümpel, J.; Becker, P. Review of Scientific Instruments, Vol. 67, Issue 3 https://doi.org/10.1063/1.1146657	journal	March 1996
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
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Theory of the extended x-ray-absorption fine structure Stern, Edward A. Physical Review B, Vol. 10, Issue 8 https://doi.org/10.1103/PhysRevB.10.3027	journal	October 1974
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
Fast, efficient, and accurate dielectric screening using a local real-space approach Vinson, John; Shirley, Eric L. Physical Review B, Vol. 103, Issue 24 https://doi.org/10.1103/PhysRevB.103.245143	journal	June 2021
Theory of the extended x-ray absorption fine structure Lee, P. A.; Pendry, J. B. Physical Review B, Vol. 11, Issue 8 https://doi.org/10.1103/PhysRevB.11.2795	journal	April 1975
Many-body effects on extended x-ray absorption fine structure amplitudes Stern, E. A.; Bunker, B. A.; Heald, S. M. Physical Review B, Vol. 21, Issue 12 https://doi.org/10.1103/PhysRevB.21.5521	journal	June 1980
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Phase factor in extended x-ray-absorption fine structure Bunker, Bruce A.; Stern, Edward A. Physical Review B, Vol. 27, Issue 2 https://doi.org/10.1103/PhysRevB.27.1017	journal	January 1983
Dielectric functions and optical parameters of Si, Ge, GaP, GaAs, GaSb, InP, InAs, and InSb from 1.5 to 6.0 eV Aspnes, D. E.; Studna, A. A. Physical Review B, Vol. 27, Issue 2 https://doi.org/10.1103/PhysRevB.27.985	journal	January 1983
Extended x-ray—absorption fine-structure study of anharmonicity in CuBr Tranquada, J. M.; Ingalls, R. Physical Review B, Vol. 28, Issue 6 https://doi.org/10.1103/PhysRevB.28.3520	journal	September 1983
Comparison of the Energy-Band Structure of Ge-Si with Those of Si and Ge Stukel, D. J. Physical Review B, Vol. 3, Issue 10 https://doi.org/10.1103/PhysRevB.3.3347	journal	May 1971
Optimally smooth norm-conserving pseudopotentials Vanderbilt, David Physical Review B, Vol. 32, Issue 12 https://doi.org/10.1103/PhysRevB.32.8412	journal	December 1985
Multiple-scattering effects in theK-edge x-ray-absorption near-edge structure of crystalline and amorphous silicon Bianconi, A.; Di Cicco, A.; Pavel, N. V. Physical Review B, Vol. 36, Issue 12 https://doi.org/10.1103/PhysRevB.36.6426	journal	October 1987
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Local disorder in crystalline and amorphous germanium Dalba, G.; Fornasini, P.; Grazioli, M. Physical Review B, Vol. 52, Issue 15 https://doi.org/10.1103/PhysRevB.52.11034	journal	October 1995
Detailed theoretical photoelectron angular distributions for LiF(100) Shirley, Eric L.; Terminello, Louis J.; Klepeis, John E. Physical Review B, Vol. 53, Issue 15 https://doi.org/10.1103/PhysRevB.53.10296	journal	April 1996
Phase-correct bond lengths in crystallineGexSi1−xalloys Woicik, J. C.; Miyano, K. E.; King, C. A. Physical Review B, Vol. 57, Issue 23 https://doi.org/10.1103/PhysRevB.57.14592	journal	June 1998
*Ab initio* calculation of ε 2 ( ω ) including the electron-hole interaction: Application to GaN and CaF 2 Benedict, Lorin X.; Shirley, Eric L. Physical Review B, Vol. 59, Issue 8 https://doi.org/10.1103/PhysRevB.59.5441	journal	February 1999
Partial density of occupied valence states by x-ray standing waves and high-resolution photoelectron spectroscopy Woicik, J. C.; Nelson, E. J.; Kendelewicz, T. Physical Review B, Vol. 63, Issue 4 https://doi.org/10.1103/PhysRevB.63.041403	journal	January 2001
X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α -quartz Taillefumier, Mathieu; Cabaret, Delphine; Flank, Anne-Marie Physical Review B, Vol. 66, Issue 19 https://doi.org/10.1103/PhysRevB.66.195107	journal	November 2002
Inelastic scattering from core electrons: A multiple scattering approach Soininen, J. A.; Ankudinov, A. L.; Rehr, J. J. Physical Review B, Vol. 72, Issue 4 https://doi.org/10.1103/PhysRevB.72.045136	journal	July 2005
Calculated Valence-Band Densities of States and Photoemission Spectra of Diamond and Zinc-Blende Semiconductors Chelikowsky, J.; Chadi, D. J.; Cohen, Marvin L. Physical Review B, Vol. 8, Issue 6 https://doi.org/10.1103/PhysRevB.8.2786	journal	September 1973
Bethe-Salpeter equation calculations of core excitation spectra Vinson, J.; Rehr, J. J.; Kas, J. J. Physical Review B, Vol. 83, Issue 11 https://doi.org/10.1103/PhysRevB.83.115106	journal	March 2011
Role of localized electrons in electron-hole interaction: The case of SrTiO 3 Sponza, Lorenzo; Véniard, Valérie; Sottile, Francesco Physical Review B, Vol. 87, Issue 23 https://doi.org/10.1103/PhysRevB.87.235102	journal	June 2013
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
New Technique for Investigating Noncrystalline Structures: Fourier Analysis of the Extended X-Ray—Absorption Fine Structure Sayers, Dale E.; Stern, Edward A.; Lytle, Farrel W. Physical Review Letters, Vol. 27, Issue 18 https://doi.org/10.1103/PhysRevLett.27.1204	journal	November 1971
Norm-Conserving Pseudopotentials Hamann, D. R.; Schlüter, M.; Chiang, C. Physical Review Letters, Vol. 43, Issue 20 https://doi.org/10.1103/PhysRevLett.43.1494	journal	November 1979
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Observation of a C- 1 s Core Exciton in Diamond Morar, J. F.; Himpsel, F. J.; Hollinger, G. Physical Review Letters, Vol. 54, Issue 17 https://doi.org/10.1103/PhysRevLett.54.1960	journal	April 1985
Diffraction anomalous fine structure: A new x-ray structural technique Stragier, H.; Cross, J. O.; Rehr, J. J. Physical Review Letters, Vol. 69, Issue 21 https://doi.org/10.1103/PhysRevLett.69.3064	journal	November 1992
Ab Initio Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering Shirley, Eric L. Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevLett.80.794	journal	January 1998
Hybridization and Bond-Orbital Components in Site-Specific X-Ray Photoelectron Spectra of Rutile T i O 2 Woicik, J. C.; Nelson, E. J.; Kronik, Leeor Physical Review Letters, Vol. 89, Issue 7 https://doi.org/10.1103/PhysRevLett.89.077401	journal	July 2002
X-Ray Absorption Spectra of Water from First Principles Calculations Prendergast, David; Galli, Giulia Physical Review Letters, Vol. 96, Issue 21 https://doi.org/10.1103/PhysRevLett.96.215502	journal	May 2006
Extended x-ray absorption fine structure—its strengths and limitations as a structural tool Lee, P. A.; Citrin, P. H.; Eisenberger, P. Reviews of Modern Physics, Vol. 53, Issue 4 https://doi.org/10.1103/RevModPhys.53.769	journal	October 1981
Theoretical approaches to x-ray absorption fine structure Rehr, J. J.; Albers, R. C. Reviews of Modern Physics, Vol. 72, Issue 3 https://doi.org/10.1103/RevModPhys.72.621	journal	July 2000
On the cumulant analysis of EXAFS in crystalline solids Fornasini, Paolo; Monti, Francesca; Sanson, Andrea Journal of Synchrotron Radiation, Vol. 8, Issue 6 https://doi.org/10.1107/S0909049501014923	journal	October 2001
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
First-principles ultraviolet and x-ray spectra over broad ranges Shirley, Eric L.; Soininen, J. A.; Rehr, J. J. SPIE Proceedings https://doi.org/10.1117/12.564301	conference	October 2004
Nonspherical Potential, Vibronic and Local Field Effects in XRay Absorption Ankudinov, A. L.; Rehr, J. J. Physica Scripta https://doi.org/10.1238/Physica.Topical.115a00024	journal	January 2005
Investigation of the Local Thermal Behaviour of GaAs by the Cumulant Analysis of EXAFS Burattini, Emilio; Dalba, Giuseppe; Diop, Djibril Japanese Journal of Applied Physics, Vol. 32, Issue S2 https://doi.org/10.7567/JJAPS.32S2.89	journal	January 1993

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