Multiple Scattering Theory for Spectroscopies

Description

This edited book, based on material presented at the EU Spec Training School on Multiple Scattering Codes and the following MSNano Conference, is divided into two distinct parts. The first part, subtitled “basic knowledge”, provides the basics of the multiple scattering description in spectroscopies, enabling readers to understand the physics behind the various multiple scattering codes available for modelling spectroscopies. The second part, “extended knowledge”, presents “state- of-the-art” short chapters on specific subjects associated with improving of the actual description of spectroscopies within the multiple scattering formalism, such as inelastic processes, or precise examples of modelling. Front Matter ....Pages i-xxv Front Matter ....Pages 1-2 Introduction to (Multiple) Scattering Theory (Didier Sébilleau)....Pages 3-34 Generating Phase-Shifts and Radial Integrals for Multiple Scattering Codes (Calogero R. Natoli, Didier Sébilleau)....Pages 35-65 Real Space Full Potential Multiple Scattering Theory (Keisuke Hatada, Calogero R. Natoli)....Pages 67-91 KKR Green’s Function Method in Reciprocal and Real Space (Ján Minár, Ondřej Šipr, Jürgen Braun, Hubert Ebert)....Pages 93-142 Multichannel Multiple Scattering Theory in R-Matrix Formalism (Peter Krüger)....Pages 143-169 Multiple Scattering in Green’s Function Formalism: Single-Channel and Multichannel Versions (Anna Taranukhina, Alexander Novakovich, Calogero R. Natoli, Ondřej Šipr)....Pages 171-196 MXAN and Molecular Dynamics: A New Way to Look to the XANES (X-ray Absorption Near Edge Structure) Energy Region (Maurizio Benfatto, Elisabetta Pace, Nico Sanna, Cristiano Padrin, Giovanni Chillemi)....Pages 197-219 gnxas: Advances in the Suite of Programs for Multiple-Scattering Analysis of X-ray Absorption Data (Fabio Iesari, Keisuke Hatada, Angela Trapananti, Marco Minicucci, Andrea Di Cicco)....Pages 221-256 Front Matter ....Pages 257-258 (e,2e) Impact Ionization Processes for Surface Science (Rakesh Choubisa, Didier Sébilleau, Junqing Xu, Calogero R. Natoli)....Pages 259-264 Layer-Resolved Photoemission Study of Doped Ag-Supported Ultrathin MgO Films (Thomas Jaouen)....Pages 265-274 es2ms: Interface from Electronic Structure Codes to Multiple Scattering Codes (Naoki Komiya, Fukiko Ota, Junqing Xu, Keisuke Hatada)....Pages 275-282 L-Edge Absorption and Dichroism in Low Symmetry \(3d^0\) Compounds (Peter Krüger, Calogero R. Natoli)....Pages 283-288 Multichannel L-Absorption Calculations by Analytical Continuation of Green’s Function into Complex Energy Plane (Anna Taranukhina, Alexander Novakovich, Vladislav Kochetov)....Pages 289-294 Ballistic Electron Emission Microscope by Real Space Multiple Scattering Theory (Keisuke Hatada, Didier Sébilleau)....Pages 295-300 Fully Relativistic Multiple Scattering Calculations for General Potentials (Hubert Ebert, Jürgen Braun, Sergiy Mankovsky)....Pages 301-306 Relativistic Effects and Gauge Invariance in Photon Absorption and Scattering (Nadejda Bouldi, Christian Brouder)....Pages 307-312 Towards Accurate and Large-Scale Density-Functional Calculations with the Korringa–Kohn–Rostoker Method (Rudolf Zeller)....Pages 313-317 3D Atomic Structure Analysis Around Local Active Atoms by Two-Dimensional Photoelectron Diffraction and Holography (Hiroshi Daimon)....Pages 319-325 Plasmon Losses in Core Photoemission Spectra (Takashi Fujikawa, Kaori Niki)....Pages 327-331 Theory of Pump-Probe Ultrafast Photoemission Spectra (Takashi Fujikawa, Kaori Niki)....Pages 333-337 Treatment of Thermal Effects by Means of the Alloy Analogy Model (Hubert Ebert, Jürgen Braun, Ján Minár, Sergiy Mankovsky)....Pages 339-344 Local Geometry by XANES and RXS (Joaquín García Ruiz)....Pages 345-350 Does an Electron Pair Diffract as a Whole? (Giovanni Stefani)....Pages 351-356 A Multiple Scattering Approach to the EELS Cross-Section (Didier Sébilleau, Junqing Xu, Rakesh Choubisa, Calogero R. Natoli)....Pages 357-362 About Spin-Orbit in the Multiple Scattering Theory (Yves Joly)....Pages 363-368 Implementation of Exact Diagonalization in KKR\(+\)DMFT (Ján Minár, Igor Di Marco, Jindřich Kolorenč)....Pages 369-374 Cumulant Approach for Inelastic Losses in X-ray Spectra (John J. Rehr, Joshua J. Kas)....Pages 375-380 Screened KKR (Krisztián Palotás, László Szunyogh)....Pages 381-386 Magnetic Dipole Term \(T_{z}\) and its Importance for Analysing XMCD Spectra (Ondřej Šipr)....Pages 387-398 Back Matter ....Pages 399-401