Multiple scattering in solids (Q1972230): Difference between revisions

The authors collect into a single volume a coherent presentation of the fundamentals of Multiple Scattering Theory (MST). It is intended for researchers and students involved in calculations of the electronic structure of materials but it will also be of interest to workers in other aspects of the applied sciences. Most of the formalism is developed in the computationally expedient angular momentum representations. The book consists of nine chapters and fourteen appendices containing supporting materials for the main text. Chapter 1 provides an historical introduction outlining the basic features of MST and the formulation of electronic structure calculations. Chapter 2 discusses connections between Huygens' principle and MST with a view to quantum mechanical calculations. Discussions begin with a time dependent description of a scattering process. However, a time independent approach is used to discuss MST. Chapter 3 presents a partial wave analysis of single potential scattering. Only potentials that vanish outside a compact region are considered. The main aim is to describe regular solutions of the associated Schrödinger equation in the partial wave formalism. Chapter 4 offers a brief overview of some elements of formal MST. A non-interacting Hamiltonian is assumed to possess only a continuous spectrum whilst an associated interacting Hamiltonian is assumed to have the same continuous spectrum and possibly also a discrete spectrum of bound states. Single potential and two potential scattering processes together with the representation of solutions are discussed. Chapter 5 begins with a description of MST within the angular momentum representation which enables the integral equations of MST to be replaced by matrix equations. Muffin tin (MT) potentials are discussed in a notation which is sufficiently general to deal with non-spherical potentials. Numerical and analytic investigations are provided and it is indicated that MST can be used to obtain accurate solutions of the Schrödinger equation with MT potentials. Chapter 6 discusses the generalization of MST to the case of non-MT, space-tilling cells. It is shown that MST is valid in the general case of non-overlapping, space filling scattering regions. An extensive summary of developments which have led to generalizations of MST to space filling potentials is given. Chapter 7 is devoted to a study of wave functions and Green's functions as they appear in MST with emphasis on the consequences of truncation of angular momentum expansions. In Chapter 8 generalizations of MST for non-MT potentials which take into account relativistic effects are provided. Consequently, the formalism of single potential scattering and MST are developed with respect to the Dirac equation. It is pointed out that the relativistic formulation of full cell MST contains no new features as far as geometric aspects are concerned. However, the important reasons for discussing MST based on the Dirac equations in solids are emphasized and developed. The final chapter discusses the Poisson equation rather than the Schrödinger equation. It is shown that the methods of MST which allow an exact treatment of the Schrödinger equation carry over, almost intact, to a treatment of the Poisson equation which is used in the calculation of electrostatic interactions in solids described by arbitrarily shaped space filling charges. The book is excellent and will serve the scientific community well.