2p x-ray absorption spectroscopy of 3d transition metal systems

Frank M.F. de Groot; Hebatalla Elnaggar; Federica Frati; extern Wang; Mario U. Delgado-Jaime; Michel van Veenendaal; Javier Fernandez-Rodriguez; Maurits W. Haverkort; Robert J. Green; Gerrit van der Laan; Yaroslav Kvashnin; Atsushi Hariki; Hidekazu Ikeno; Harry Ramanantoanina; Claude Daul; Bernard Delley; Michael Odelius; Marcus Lundberg; Oliver Kuhn; Sergey I. Bokarev; Eric Shirley; John Vinson; Keith Gilmore; Mauro Stener; Giovanna Fronzoni; Piero Decleva; Peter Kruger; Marius Retegan; Yves Joly; Christian Vorwerk; Claudia Draxl; John Rehr; Arata Tanaka

doi:10.1016/j.elspec.2021.147061

2p x-ray absorption spectroscopy of 3d transition metal systems

Frank M.F. de Groot^*, Hebatalla Elnaggar, Federica Frati, extern Wang, Mario U. Delgado-Jaime, Michel van Veenendaal, Javier Fernandez-Rodriguez, Maurits W. Haverkort, Robert J. Green, Gerrit van der Laan, Yaroslav Kvashnin, Atsushi Hariki, Hidekazu Ikeno, Harry Ramanantoanina, Claude Daul, Bernard Delley, Michael Odelius, Marcus Lundberg, Oliver Kuhn, Sergey I. BokarevEric Shirley, John Vinson, Keith Gilmore, Mauro Stener, Giovanna Fronzoni, Piero Decleva, Peter Kruger, Marius Retegan, Yves Joly, Christian Vorwerk, Claudia Draxl, John Rehr, Arata Tanaka

^*Corresponding author for this work

Research output: Contribution to journal › Review article › peer-review

Abstract

This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculation and we discuss the wavefunction based methods, including multi-reference methods. We end the review with a discussion of the link between theory and experiment and discuss the open issues in the spectral analysis.

Original language	English
Article number	147061
Pages (from-to)	1-23
Journal	Journal of Electron Spectroscopy and Related Phenomena
Volume	249
DOIs	https://doi.org/10.1016/j.elspec.2021.147061
Publication status	Published - May 2021

Bibliographical note

Funding Information:
HR acknowledged financial support by Swissnuclear during his stay in Switzerland (Paul Scherrer Institute).

Funding Information:
RJG was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC) .

Funding Information:
OK was supported by Deutsche Forschungsgemeinschaft (Grant No. OK952/10-2 ).

Funding Information:
JFR has received funding from the European Union Horizon 2020 research and innovation programme under the Marie Sklodowska -Curie grant agreement No. 665593 .

Funding Information:
ML acknowledges financial support from the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020 ).

Funding Information:
MvV and JFR were supported by the US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-03ER46097 . Work at Argonne National Laboratory was supported by the U. S. DOE, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357.

Funding Information:
CV and CD appreciate support from GraFOx, a Leibniz Science Campus, partially funded by the Leibniz Association .

Funding Information:
MDJ was financially supported by the National Council of Science and Technology of Mexico (CONACyT) , under grant A1-S-8384 .

Funding Information:
SIB was supported by Deutsche Forschungsgemeinschaft (Grant No. BO 4915/1-1 ).

Funding Information:
HE, FF, RW and FdG were supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement No 340279 ).

Funding Information:
HI was supported by the JST PRESTO , Grant No. JPMJPR16N1 16815006 , and JSPS KAKENHI , Grant No. JP20H05180 .

Funding Information:
MO was supported by the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 860553 and the Carl Tryggers Foundation (contract CTS18:285).

Publisher Copyright:
© 2021 The Author(s)

Funding

HR acknowledged financial support by Swissnuclear during his stay in Switzerland (Paul Scherrer Institute). RJG was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC) . OK was supported by Deutsche Forschungsgemeinschaft (Grant No. OK952/10-2 ). JFR has received funding from the European Union Horizon 2020 research and innovation programme under the Marie Sklodowska -Curie grant agreement No. 665593 . ML acknowledges financial support from the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020 ). MvV and JFR were supported by the US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-03ER46097 . Work at Argonne National Laboratory was supported by the U. S. DOE, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357. CV and CD appreciate support from GraFOx, a Leibniz Science Campus, partially funded by the Leibniz Association . MDJ was financially supported by the National Council of Science and Technology of Mexico (CONACyT) , under grant A1-S-8384 . SIB was supported by Deutsche Forschungsgemeinschaft (Grant No. BO 4915/1-1 ). HE, FF, RW and FdG were supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement No 340279 ). HI was supported by the JST PRESTO , Grant No. JPMJPR16N1 16815006 , and JSPS KAKENHI , Grant No. JP20H05180 . MO was supported by the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 860553 and the Carl Tryggers Foundation (contract CTS18:285).

Keywords

Density Functional Theory
Quantum chemistry calculations
X-ray absorption spectroscopy

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10.1016/j.elspec.2021.147061

1-s2.0-S0368204821000190-mainFinal published version, 7.97 MBLicence: CC BY

Cite this

de Groot, F. M. F., Elnaggar, H., Frati, F., Wang, E., Delgado-Jaime, M. U., van Veenendaal, M., Fernandez-Rodriguez, J., Haverkort, M. W., Green, R. J., van der Laan, G., Kvashnin, Y., Hariki, A., Ikeno, H., Ramanantoanina, H., Daul, C., Delley, B., Odelius, M., Lundberg, M., Kuhn, O., ... Tanaka, A. (2021). 2p x-ray absorption spectroscopy of 3d transition metal systems. Journal of Electron Spectroscopy and Related Phenomena, 249, 1-23. Article 147061. https://doi.org/10.1016/j.elspec.2021.147061

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title = "2p x-ray absorption spectroscopy of 3d transition metal systems",

abstract = "This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculation and we discuss the wavefunction based methods, including multi-reference methods. We end the review with a discussion of the link between theory and experiment and discuss the open issues in the spectral analysis.",

keywords = "Density Functional Theory, Quantum chemistry calculations, X-ray absorption spectroscopy",

author = "\{de Groot\}, \{Frank M.F.\} and Hebatalla Elnaggar and Federica Frati and extern Wang and Delgado-Jaime, \{Mario U.\} and \{van Veenendaal\}, Michel and Javier Fernandez-Rodriguez and Haverkort, \{Maurits W.\} and Green, \{Robert J.\} and \{van der Laan\}, Gerrit and Yaroslav Kvashnin and Atsushi Hariki and Hidekazu Ikeno and Harry Ramanantoanina and Claude Daul and Bernard Delley and Michael Odelius and Marcus Lundberg and Oliver Kuhn and Bokarev, \{Sergey I.\} and Eric Shirley and John Vinson and Keith Gilmore and Mauro Stener and Giovanna Fronzoni and Piero Decleva and Peter Kruger and Marius Retegan and Yves Joly and Christian Vorwerk and Claudia Draxl and John Rehr and Arata Tanaka",

note = "Funding Information: HR acknowledged financial support by Swissnuclear during his stay in Switzerland (Paul Scherrer Institute). Funding Information: RJG was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC) . Funding Information: OK was supported by Deutsche Forschungsgemeinschaft (Grant No. OK952/10-2 ). Funding Information: JFR has received funding from the European Union Horizon 2020 research and innovation programme under the Marie Sklodowska -Curie grant agreement No. 665593 . Funding Information: ML acknowledges financial support from the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020 ). Funding Information: MvV and JFR were supported by the US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-03ER46097 . Work at Argonne National Laboratory was supported by the U. S. DOE, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357. Funding Information: CV and CD appreciate support from GraFOx, a Leibniz Science Campus, partially funded by the Leibniz Association . Funding Information: MDJ was financially supported by the National Council of Science and Technology of Mexico (CONACyT) , under grant A1-S-8384 . Funding Information: SIB was supported by Deutsche Forschungsgemeinschaft (Grant No. BO 4915/1-1 ). Funding Information: HE, FF, RW and FdG were supported by the European Research Council (ERC) under the European Union{\textquoteright}s Horizon 2020 research and innovation program (grant agreement No 340279 ). Funding Information: HI was supported by the JST PRESTO , Grant No. JPMJPR16N1 16815006 , and JSPS KAKENHI , Grant No. JP20H05180 . Funding Information: MO was supported by the European Union{\textquoteright}s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 860553 and the Carl Tryggers Foundation (contract CTS18:285). Publisher Copyright: {\textcopyright} 2021 The Author(s)",

year = "2021",

month = may,

doi = "10.1016/j.elspec.2021.147061",

language = "English",

volume = "249",

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journal = "Journal of Electron Spectroscopy and Related Phenomena",

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de Groot, FMF, Elnaggar, H, Frati, F, Wang, E, Delgado-Jaime, MU, van Veenendaal, M, Fernandez-Rodriguez, J, Haverkort, MW, Green, RJ, van der Laan, G, Kvashnin, Y, Hariki, A, Ikeno, H, Ramanantoanina, H, Daul, C, Delley, B, Odelius, M, Lundberg, M, Kuhn, O, Bokarev, SI, Shirley, E, Vinson, J, Gilmore, K, Stener, M, Fronzoni, G, Decleva, P, Kruger, P, Retegan, M, Joly, Y, Vorwerk, C, Draxl, C, Rehr, J & Tanaka, A 2021, '2p x-ray absorption spectroscopy of 3d transition metal systems', Journal of Electron Spectroscopy and Related Phenomena, vol. 249, 147061, pp. 1-23. https://doi.org/10.1016/j.elspec.2021.147061

TY - JOUR

T1 - 2p x-ray absorption spectroscopy of 3d transition metal systems

AU - de Groot, Frank M.F.

AU - Elnaggar, Hebatalla

AU - Frati, Federica

AU - Wang, extern

AU - Delgado-Jaime, Mario U.

AU - van Veenendaal, Michel

AU - Fernandez-Rodriguez, Javier

AU - Haverkort, Maurits W.

AU - Green, Robert J.

AU - van der Laan, Gerrit

AU - Kvashnin, Yaroslav

AU - Hariki, Atsushi

AU - Ikeno, Hidekazu

AU - Ramanantoanina, Harry

AU - Daul, Claude

AU - Delley, Bernard

AU - Odelius, Michael

AU - Lundberg, Marcus

AU - Kuhn, Oliver

AU - Bokarev, Sergey I.

AU - Shirley, Eric

AU - Vinson, John

AU - Gilmore, Keith

AU - Stener, Mauro

AU - Fronzoni, Giovanna

AU - Decleva, Piero

AU - Kruger, Peter

AU - Retegan, Marius

AU - Joly, Yves

AU - Vorwerk, Christian

AU - Draxl, Claudia

AU - Rehr, John

AU - Tanaka, Arata

N1 - Funding Information: HR acknowledged financial support by Swissnuclear during his stay in Switzerland (Paul Scherrer Institute). Funding Information: RJG was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC) . Funding Information: OK was supported by Deutsche Forschungsgemeinschaft (Grant No. OK952/10-2 ). Funding Information: JFR has received funding from the European Union Horizon 2020 research and innovation programme under the Marie Sklodowska -Curie grant agreement No. 665593 . Funding Information: ML acknowledges financial support from the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020 ). Funding Information: MvV and JFR were supported by the US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-03ER46097 . Work at Argonne National Laboratory was supported by the U. S. DOE, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357. Funding Information: CV and CD appreciate support from GraFOx, a Leibniz Science Campus, partially funded by the Leibniz Association . Funding Information: MDJ was financially supported by the National Council of Science and Technology of Mexico (CONACyT) , under grant A1-S-8384 . Funding Information: SIB was supported by Deutsche Forschungsgemeinschaft (Grant No. BO 4915/1-1 ). Funding Information: HE, FF, RW and FdG were supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement No 340279 ). Funding Information: HI was supported by the JST PRESTO , Grant No. JPMJPR16N1 16815006 , and JSPS KAKENHI , Grant No. JP20H05180 . Funding Information: MO was supported by the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 860553 and the Carl Tryggers Foundation (contract CTS18:285). Publisher Copyright: © 2021 The Author(s)

PY - 2021/5

Y1 - 2021/5

N2 - This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculation and we discuss the wavefunction based methods, including multi-reference methods. We end the review with a discussion of the link between theory and experiment and discuss the open issues in the spectral analysis.

AB - This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculation and we discuss the wavefunction based methods, including multi-reference methods. We end the review with a discussion of the link between theory and experiment and discuss the open issues in the spectral analysis.

KW - Density Functional Theory

KW - Quantum chemistry calculations

KW - X-ray absorption spectroscopy

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U2 - 10.1016/j.elspec.2021.147061

DO - 10.1016/j.elspec.2021.147061

M3 - Review article

AN - SCOPUS:85103974318

SN - 0368-2048

VL - 249

SP - 1

EP - 23

JO - Journal of Electron Spectroscopy and Related Phenomena

JF - Journal of Electron Spectroscopy and Related Phenomena

M1 - 147061

ER -

2p x-ray absorption spectroscopy of 3d transition metal systems

Abstract

Bibliographical note

Funding

Keywords

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