Antonios Gonis - Böcker

This volume, the proceedings of the First International Workshop on Electron Correlations and Materials Properties, held in June 28-July 3, 1998, provides experimental evidence of the effects of correlation on the physical, chemical, and mechanical properties of materials, as well as the theoretical/computational methodology that has been developed for their study. The volume focuses in particular on understanding in detail the quantum nature of the electronic states in solids pertaining to correlation effects and their impact on observable behaviour as provided by both band-theoretical and many-body approaches.

This volume contains the proceedings of the Second International Workshop on Electron Correlations and Materials Properties, held in Rhodes, Greece during June, 2001. The aim of this series of workshops is to provide a periodic (triennial) and in-depth assessment of advances in the study and understanding of the effects that electron-electron interactions in solids have on the determination of measurable properties of materials. The workshop is structured to include exposure to experimental work, to phenomenology, and to ab initio theory. Since correlation effects are pervasive the workshop aims to concentrate on the identification of promising developing methodology, experimental and theoretical, addressing the most critical frontier issues of electron correlations on the properties of materials. This series of workshops is distinguished from other topical meetings and conferences in that it strongly promotes an interdisciplinary approach to the study of correlations, involving the fields of quantum chemistry, physics, and materials science.

One of the key aspects of this volume is to cut across the traditional taxonomy of disciplines in the study of alloys. Hence there has been a deliberate attempt to integrate the different approaches taken towards alloys as a class of materials in different fields, ranging from geology to metallurgical engineering. The emphasis of this book is to highlight commonalities between different fields with respect to how alloys are studied. The topics in this book fall into several themes, which suggest a number of different classification schemes. We have chosen a scheme that classifies the papers in the volume into the categories Microstructural Considerations, Ordering, Kinetics and Diffusion, Magnetic Considerations and Elastic Considerations. The book has juxtaposed apparently disparate approaches to similar physical processes, in the hope of revealing a more dynamic character of the processes under consideration. This monograph will invigorate new kinds of discussion and reveal challenges and new avenues to the description and prediction of properties of materials in the solid state and the conditions that produce them.

This book describes general techniques for solving linear partial differential equations by dividing space into regions to which the equations are independently applied and then assembling a global solution from the partial ones. It is intended for researchers and graduate students involved in calculations of the electronic structure of materials, but will also be of interest to workers in quantum chemistry, electron microscopy, acoustics, optics, and other fields. Multiple scattering theory is, in essence, an extension of Huygens's principle to quantum mechanics. In classical physics, it was introduced by Rayleigh to study propagation of heat and electricity in inhomogeneous media. In quantum theory it has been used to study a number of different phenomena, including LEED spectra, defects in crystalline and disordered media, transport phenomena, photoemission spectroscopy, and electronic-structure calculations. The book begins with an intuitive approach to scattering theory and then turns to partial waves and a formal development of multiple scattering theory, with applications to the solid state (muffin-tin potentials and space-filling cells).The authors then present a variational derivation of the formalism and an augmented version of the theory. It concludes with a discussion of the relativistic formalism and a discussion of the Poisson equation. Appendices discuss Green's functions, spherical functions, Moller operators and the Lippmann-Schwinger equation, irregular solutions, and singularities in Green's functions.

The origins of multiple scattering theory (MST) can be traced back to Lord Rayleigh's publication of a paper treating the electrical resistivity of an ar­ ray of spheres, which appeared more than a century ago. At its most basic, MST provides a technique for solving a linear partial differential equa­ tion defined over a region of space by dividing space into nonoverlapping subregions, solving the differential equation for each of these subregions separately and then assembling these partial solutions into a global phys­ ical solution that is smooth and continuous over the entire region. This approach has given rise to a large and growing list of applications both in classical and quantum physics. Presently, the method is being applied to the study of membranes and colloids, to acoustics, to electromagnetics, and to the solution of the quantum-mechanical wave equation. It is with this latter application, in particular, with the solution of the SchrOdinger and the Dirac equations, that this book is primarily concerned. We will also demonstrate that it provides a convenient technique for solving the Poisson equation in solid materials. These differential equations are important in modern calculations of the electronic structure of solids. The application of MST to calculate the electronic structure of solid ma­ terials, which originated with Korringa's famous paper of 1947, provided an efficient technique for solving the one-electron Schrodinger equation.