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

DOI: 10.1016/j.elspec.2021.147061 DOI Help

Authors: Frank M. F. De Groot (Utrecht University) , Hebatalla Elnaggar (Utrecht University) , Federica Frati (Utrecht University) , Ru-Pan Wang (Utrecht University) , Mario U. Delgado-Jaime (University of Guadalajara) , Michel Van Veenendaal (Northern Illinois University; Advanced Photon Source) , Javier Fernandez-Rodriguez (Diamond Light Source) , Maurits W. Haverkort (Heidelberg University) , Robert J. Green (University of Saskatchewan; University of British Columbia) , Gerrit Van Der Laan (Diamond Light Source) , Yaroslav Kvashnin (Ångströmlaboratoriet) , Atsushi Hariki (Osaka Prefecture University) , Hidekazu Ikeno (Osaka Prefecture University) , Harry Ramanantoanina (Johannes Gutenberg University Mainz) , Claude Daul (University of Fribourg) , Bernard Delley (Paul Scherrer Institute) , Michael Odelius (Stockholm University) , Marcus Lundberg (Uppsala University) , Oliver Kuhn (University of Rostock) , Sergey I. Bokarev (University of Rostock) , Eric Shirley (National Institute of Standards and Technology) , John Vinson (National Institute of Standards and Technology) , Keith Gilmore (Brookhaven National Laboratory) , Mauro Stener (University of Trieste) , Giovanna Fronzoni (University of Trieste) , Piero Decleva (University of Trieste) , Peter Kruger (Chiba University) , Marius Retegan (ESRF) , Yves Joly (Université Grenoble Alpes, CNRS, Institut Néel) , Christian Vorwerk (Humboldt-Universität zu Berlin) , Claudia Draxl (Humboldt-Universität zu Berlin) , John Rehr (University of Washington) , Arata Tanaka (Hiroshima University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Electron Spectroscopy And Related Phenomena , VOL 249 , PAGES 147061

State: Published (Approved)
Published: April 2021

Open Access Open Access

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.

Journal Keywords: X-ray absorption spectroscopy; Density Functional Theory; Quantum chemistry calculations

Subject Areas: Physics, Chemistry, Materials


Technical Areas: Theoretical Physics

Documents:
1-s2.0-S0368204821000190-main.pdf

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