2p x-ray absorption spectroscopy of 3d transition metal systems
de Groot, Frank M.F.; Elnaggar, Hebatalla; Frati, Federica; Wang, extern; Delgado-Jaime, Mario U.; van Veenendaal, Michel; Fernandez-Rodriguez, Javier; Haverkort, Maurits W.; Green, Robert J.; van der Laan, Gerrit; Kvashnin, Yaroslav; Hariki, Atsushi; Ikeno, Hidekazu; Ramanantoanina, Harry; Daul, Claude; Delley, Bernard; Odelius, Michael; Lundberg, Marcus; Kuhn, Oliver; Bokarev, Sergey I.; Shirley, Eric; Vinson, John; Gilmore, Keith; Stener, Mauro; Fronzoni, Giovanna; Decleva, Piero; Kruger, Peter; Retegan, Marius; Joly, Yves; Vorwerk, Christian; Draxl, Claudia; Rehr, John; Tanaka, Arata
(2021) Journal of Electron Spectroscopy and Related Phenomena, volume 249, pp. 1 - 23
(Article)
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
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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.
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Keywords: Density Functional Theory, Quantum chemistry calculations, X-ray absorption spectroscopy, Taverne, Electronic, Optical and Magnetic Materials, Radiation, Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Spectroscopy, Physical and Theoretical Chemistry
ISSN: 0368-2048
Publisher: Elsevier
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)
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