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

• Published in: Journal of electron spectroscopy and related phenomena Vol. 249; p. 147061
• Main Authors: de Groot, Frank M.F., Elnaggar, Hebatalla, Frati, Federica, Wang, Ru-pan, 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
• Format: Journal Article
• Language: English
• Published: United States Elsevier B.V 01.05.2021; Elsevier
• Subjects: Condensed Matter; Density Functional Theory; MATERIALS SCIENCE; Physics; Quantum chemistry calculations; X-ray absorption spectroscopy; Quantum chemistry calculations; Density Functional Theory; X-ray absorption spectroscopy
• ISSN: 0368-2048; 1873-2526; 1873-2526
• DOI: 10.1016/j.elspec.2021.147061

•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.•The basic parameters are introduced and an overview is given of the methods used., including both semi-empirical multiplet codes and first-principle codes.•One section is devoted to the user friendly interfaces that have been written on the basis of these codes.•We discuss the first principle codes based on band structure, cluster calculations and wavefunction based methods.•The link between theory and experiment in discussed, including the open issues in the spectral analysis. 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.