Zabloudil / Hammerling / Szunyogh Electron Scattering in Solid Matter

A Theoretical and Computational Treatise
1. Auflage 2005
ISBN: 978-3-540-27001-0
Verlag: Springer-Verlag
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 382 Seiten

Addressing graduate students and researchers, this book gives a very detailed theoretical and computational description of multiple scattering in solid matter. Particular emphasis is placed on solids with reduced dimensions, on full potential approaches and on relativistic treatments. For the first time approaches such as the screened Korringa-Kohn-Rostoker method are reviewed, considering all formal steps such as single-site scattering, structure constants and screening transformations, and also the numerical point of view. Furthermore, a very general approach is presented for solving the Poisson equation, needed within density functional theory in order to achieve self-consistency. Special chapters are devoted to the Coherent Potential Approximation and to the Embedded Cluster Method, used, for example, for describing nanostructured matter in real space. In a final chapter, physical properties related to the (single-particle) Green's function, such as magnetic anisotropies, interlayer exchange coupling, electric and magneto-optical transport and spin-waves, serve to illustrate the usefulness of the methods described.

Autoren/Hrsg.

Zabloudil, Jan

Hammerling, Robert

Szunyogh, Lászlo

Weinberger, Peter

Inhaltsverzeichnis

1;Foreword;6
2;Contents;7
3;1 Introduction;16
4;2 Preliminary definitions;20
5;3 Multiple scattering;25
6;4 Shape functions;59
7;5 Non-relativistic single-site scattering for spherically symmetric potentials;71
8;6 Non-relativistic full potential single-site scattering;79
9;7 Spin-polarized non-relativistic single-site scattering;94
10;8 Relativistic single-site scattering for spherically symmetric potentials;96
11;9 Relativistic full potential single-site scattering;104
12;10 Spin-polarized relativistic single-site scattering for spherically symmetric potentials;108
13;11 Spin-polarized relativistic full potential single-site scattering;121
14;12 Scalar-relativistic single-site scattering for spherically symmetric potentials;141
15;13 Scalar-relativistic full potential single-site scattering;146
16;14 Phase shifts and resonance energies;150
17;15 Structure constants;156
18;16 Green’s functions: an in-between summary;172
19;17 The Screened KKR method for two-dimensional translationally invariant systems;174
20;18 Charge and magnetization densities;188
21;19 The Poisson equation and the generalized Madelung problem for two- and three-dimensional translationally invariant systems;213
22;20 “Near field” corrections;244
23;21 Practical aspects of full-potential calculations;255
24;22 Total energies;261
25;23 The Coherent Potential Approximation;283
26;24 The embedded cluster method;300
27;25 Magnetic configurations – rotations of frame;306
28;26 Related physical properties;317
29;A Appendix: Useful relations, expansions, functions and integrals;380