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

Publikation: Beitrag in FachzeitschriftÜbersichtsartikelBegutachtung

48 Zitate (Scopus)

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.

OriginalspracheEnglisch
Aufsatznummer147061
FachzeitschriftJournal of Electron Spectroscopy and Related Phenomena
Jahrgang249
DOIs
PublikationsstatusVeröffentlicht - Mai 2021
Extern publiziertJa

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