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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.
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