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

Frank M.F. de Groot; Hebatalla Elnaggar; Federica Frati; Ru pan 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, Ru pan 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

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

73 Scopus citations

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
Journal	Journal of Electron Spectroscopy and Related Phenomena
Volume	249
DOIs	https://doi.org/10.1016/j.elspec.2021.147061
State	Published - May 2021
Externally published	Yes

Keywords

Density Functional Theory
Quantum chemistry calculations
X-ray absorption spectroscopy

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10.1016/j.elspec.2021.147061

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de Groot, F. M. F., Elnaggar, H., Frati, F., Wang, R. P., 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, Article 147061. https://doi.org/10.1016/j.elspec.2021.147061

@article{efc320cf452b4c7da009daeec44c8ed4,

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 Wang, {Ru pan} 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 = "Publisher Copyright: {\textcopyright} 2021 The Author(s)",

year = "2021",

month = may,

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

language = "English",

volume = "249",

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

issn = "0368-2048",

publisher = "Elsevier B.V.",

}

de Groot, FMF, Elnaggar, H, Frati, F, Wang, RP, 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. 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, Ru pan

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

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

UR - http://www.scopus.com/inward/record.url?scp=85103974318&partnerID=8YFLogxK

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

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

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Keywords

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