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

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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 ... read more
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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
DOI: https://doi.org/10.1016/j.elspec.2021.147061
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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