This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.

This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.

This book focuses on 3d transition metal centered phthalocyanine molecules and their deposition on different substrates. Phthalocyanines are an ideal prototype since they can be grown flat on many surfaces. It highlights the molecule-substrate interaction and its influence on the magnetic and spectroscopic properties of the molecules as well as the influence of ligands - reviewing both experiential and theoretical data. Since experimental setups differ and approximations in theory vary and can influence the result, a substantial part is dedicated to a thorough discussion of the different experimental and computational methods from the point of view of reliability and predictive power.

This book deals with functional materials that are in the frontiers of current materials science and technology research, development and manufacture. The first of its kind, it deals with three classes of materials, (1) magnetic semiconductors, (2) multiferroics, and (3) graphene. Because of the wide popularity of these materials there isa strong need for a book about these materials for graduate students, new researchers in science and technology, as well as experienced scientists and technologists, technology based companies and government institutes for science and technology. Thebook will provide this broad audience with both theoretical and experimental understanding to help in technological advances in the development of devices and related new technologies based on these very interesting and novel materials.
Covers both the theoretical and experimental aspects of advanced functional materials, which are important for use in a number of rapidly developing novel technological devices Includes excellent coverage of three of the leading advanced functional materialsEdited by a leading expert at the forefront of advanced functional materials research "

The purpose of this book is to provide a theoretical foundation and an understanding of atomistic spin-dynamics (ASD), and to give examples of where the atomistic Landau-Lifshitz-Gilbert equation can and should be used. As argued in the text, a description of magnetism in an atomistic way is very natural and allows for an interpretation of experimental results in a clear and deep way. This description also allows for calculations, from first principles, of all parameters needed to perform the spin-dynamics simulations, without using experimental results as input to the simulations. As shown in the book, we are now at a very exciting situation, where it is possible to perform accurate and efficient atomistic simulations on a length- and time-scale which is balancing on the edge of what is experimentally possible. In this way, ASD simulations can both validate and be validated by state-of-the art experiments, and ASD simulations also have the possibility to act as a predictive tool that is able to explain the magnetization dynamics in experimentally inaccessible situations. The purpose of this book has been to communicate technically relevant concepts. An even larger motivation is to communicate an inspiration to magnetism and magnetization dynamics, and the emerging technological fields that one may foresee, e.g. in magnonics, solitonics and skyrmionics.