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

Published

April 3, 2021

Author(s)

Eric L. Shirley, John Vinson, Frank de Groot, Hebatalla Elnaggar, Federica Frati, Ru-pan Wang, Mario Delgado, Michel van Veenendaal, Maurits Haverkort, Robert Green, Yaroslav Kvashnin, Atsushi Hariki, Harry Ramanantoanina, Claude Daul, Bernard Delley, Michael Odelius, Marcus Lundberg, Oliver Kuhn, Sergey Bokarev, Keith Gilmore, Mauro Stener, Giovanni Fronzoni, Piero Decleva, Peter Kruger, Marius Retegan, Javier Fernandez-Rodriguez, Gerritt van der Laan, Yves Joly, Christian Vorwerk, Claudia Draxl, John Rehr, Arata Tanaka, Hidekazu Ikeno

Abstract

A variety of methods are presented that are presently used to treat x-ray absorption spectra of transition-metal 2p edges in a wide range of compounds. Different methods include different methods of chemical realism versus featuring the simplifications of such difficulties to allow for more extensive treatments of electron correlation effects. This work include a superficial critique of the various methods, gives examples of results, and refers to many computer programmes that should be useful to practitioners.

Citation

Reviews of Modern Physics

Volume

249

Issue

249

Pub Type

Journals

Download Paper

https://doi.org/10.1016/j.elspec.2021.147061

Local Download

Keywords

2p, Bethe-Salpeter equation, configuration interaction, charge transfer, crystal field, ligand field, multiple scattering, multiplet, transition metal, x-ray

Citation

Shirley, E. , Vinson, J. , de Groot, F. , Elnaggar, H. , Frati, F. , Wang, R. , Delgado, M. , van Veenendaal, M. , Haverkort, M. , Green, R. , Kvashnin, Y. , Hariki, A. , Ramanantoanina, H. , Daul, C. , Delley, B. , Odelius, M. , Lundberg, M. , Kuhn, O. , Bokarev, S. , Gilmore, K. , Stener, M. , Fronzoni, G. , Decleva, P. , Kruger, P. , Retegan, M. , Fernandez-Rodriguez, J. , van der Laan, G. , Joly, Y. , Vorwerk, C. , Draxl, C. , Rehr, J. , Tanaka, A. and Ikeno, H. (2021), 2p x-ray absorption spectroscopy of 3d transition metal systems, Reviews of Modern Physics, [online], https://doi.org/10.1016/j.elspec.2021.147061, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=930528 (Accessed October 31, 2024)