Surfaces and interfaces play an increasingly important role in today's solid state devices. In this book the reader is introduced, in a didactic manner, to the essential theoretical aspects of the atomic and electronic structure of surfaces and interfaces. The book does not pretend to give a complete overview of contemporary problems and methods. Instead, the authors strive to provide simple but qualitatively useful arguments that apply to a wide variety of cases. The emphasis of the book is on semiconductor surfaces and interfaces but it also includes a thorough treatment of transition metals, a general discussion of phonon dispersion curves, and examples of large computational calculations. The exercises accompanying every chapter will be of great benefit to the student.

Graduate-level textbook for physicists, chemists and materials scientists.

An introduction to the study of basic electronic and magnetic properties of complex materials such as alloys, their surfaces, interfaces, and extended defects. Part I explores theoretical background, with chapters on the linear muffin-tin orbital method, Green function method, coherent potential approximation, self- consistency within atomic sphere approximation, and relativistic theory. Part II is devoted to applications including magnetic properties, numerical implementation, and interatomic interactions in alloys. Of interest to researchers in solid state theory, surface science, and computational materials research. Annotation copyrighted by Book News, Inc., Portland, OR.

An important graduate textbook in condensed matter physics by highly regarded physicist.

Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. - Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts - This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component - Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing - Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces

During the last thirty years metal surface physics, or generally surface science, has come a long way due to the development of vacuum technology and the new surface sensitive probes on the experimental side and new methods and powerful computational techniques on the theoretical side. The aim of this book is to introduce the reader to the essential theoretical aspects of the atomic and electronic structure of metal surfaces and interfaces. The book gives some theoretical background to students of experimental and theoretical physics to allow further exploration into research in metal surface physics.The book consists of three parts. The first part is devoted to classical description of geometry and structure of metal crystals and their surfaces and surface thermodynamics including properties of small metallic particles. Part two deals with quantum-mechanical description of electronic properties of simple metals. It starts from the free electron gas description and introduces the many body effects in the framework of the density functional theory, in order to discuss the basic surface electronic properties of simple metals. This part outlines also properties of alloy surfaces, the quantum size effect and small metal clusters. Part three gives a succinct description of metal surfaces in contact with foreign atoms and surfaces. It treats the work function changes due to alkali metal adsorption on metals, adhesion between metals and discusses the universal aspects of the binding energy curves. In each case extensive reference lists are provided.

Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.