Lectures On Methods Of Electronic Structure Calculations - Proceedings Of The Miniworkshop On "Methods Of Electronic Structure Calculations" And Working Group On "Disordered Alloys" PDF Download
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Author: Ole Krogh Andersen
Publisher: World Scientific
ISBN: 9814583278
Category : Science
Languages : en
Pages : 396
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Book Description
Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.
Author: Ole Krogh Andersen
Publisher: World Scientific
ISBN: 9814583278
Category : Science
Languages : en
Pages : 396
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Book Description
Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.
Author: Abhijit Mookerjee
Publisher: CRC Press
ISBN: 9780415272490
Category : Technology & Engineering
Languages : en
Pages : 396
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Book Description
Understanding the electronic structure of solids is a basic part of theoretical investigation in physics. Application of investigative techniques requires the solid under investigation to be "periodic." However, this is not always the case. This volume addresses three classes of "non-periodic" solids currently undergoing the most study: alloys, surfaces and clusters. Understanding the electronic structure of these systems is fundamental not only for the basic science, but also constitutes a very important step in various technological aspects, such as tuning their stabilities, chemical and catalytic reactivities and magnetism. Expert practitioners give an up-to-date account of the field with enough detailed background so that even a newcomer can follow the development. The theoretical framework is discussed in addition to the present status of knowledge in the field. Electronic Structure of Alloys, Surfaces and Clusters also includes an extensive bibliography which provides a comprehensive reading list of work on the topic.
Author: Hugues Dreysse
Publisher: Springer
ISBN: 3540464379
Category : Science
Languages : en
Pages : 463
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Book Description
A very comprehensive book, enabling the reader to understand the basic formalisms used in electronic structure determination and particularly the "Muffin Tin Orbitals" methods. The latest developments are presented, providing a very detailed description of the "Full Potential" schemes. This book will provide a real state of the art, since almost all of the contributions on formalism have not been, and will not be, published elsewhere. This book will become a standard reference volume. Moreover, applications in very active fields of today's research on magnetism are presented. A wide spectrum of such questions is covered by this book. For instance, the paper on interlayer exchange coupling should become a "classic", since there has been fantastic experimental activity for 10 years and this can be considered to be the "final" theoretical answer to this question. This work has never been presented in such a complete form.
Author: Ilja Turek
Publisher: Springer Science & Business Media
ISBN: 1461562554
Category : Science
Languages : en
Pages : 327
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Book Description
At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use because they require an excessive number of atoms per elementary cell, and are not able to account fully for e.g. substitu tional disorder and the true semiinfinite geometry of surfaces. Such problems can be solved more appropriately by Green function techniques and multiple scattering formalism.
Author: D. R. Yarkony
Publisher: World Scientific
ISBN: 9812832114
Category : Science
Languages : en
Pages : 785
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Book Description
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Author: E. Yasuda
Publisher: Elsevier
ISBN: 9780080441634
Category : Science
Languages : en
Pages : 594
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Book Description
In recent years the Japanese have funded a comprehensive study of carbon materials which incorporate other elements including boron, nitrogen and fluorine, hence the title of the project "Carbon Alloys". Coined in 1992, the phrase "Carbon Alloys" can be applied to those materials mainly composed of carbon materials in multi-component systems. The carbon atoms of each component have a physical and/or chemical interactive relationship with other atoms or compounds. The carbon atoms of the components may have different hybrid bonding orbitals to create quite different carbon components. Eiichi Yasuda and his team consider the definition of Carbon Alloys, present the results of the Carbon Alloys projects, describe typical Carbon Alloys and their uses, discuss recent techniques for their characterization, and finally, illustrate potential applications and future developments for Carbon Alloy science. The book contains over thirty chapters on these studies from as many researchers. The most modern of techniques, particularly in the area of spectroscopy, were used as diagnostic tools, and many of these are applicable to pure carbons also. Porosity in carbons received considerable attention.
Author: Vladimir I Anisimov
Publisher: CRC Press
ISBN: 9789056991319
Category : Science
Languages : en
Pages : 342
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Book Description
Materials where electrons show nearly localized rather than itinerant behaviour, such as the high-temperature superconducting copper oxides, or manganate oxides, are attracting interest due to their physical properties and potential applications. For these materials, the interaction between electrons, or electron correlation, plays an important role in describing their electronic strucuture, and the standard methods for the calculation of their electronic spectra based on the local density approximation (LDA) breakdown. This is the first attempt to describe recent approaches that go beyond the concept of the LDA, to successfully describe the electronic structure of narrow-band materials.
Author: Levente Vitos
Publisher: Springer Science & Business Media
ISBN: 1846289513
Category : Technology & Engineering
Languages : en
Pages : 237
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Book Description
This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates.
Author: Vijay Kumar
Publisher: Springer Science & Business Media
ISBN: 3642804780
Category : Science
Languages : en
Pages : 448
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Book Description
It is about fifteen years since we started hearing about Computational Ma terials Science and Materials Modelling and Design. Fifteen years is a long time and all of us realise that the use of computational methods in the design of materials has not been rapid enough. We also know the reasons for this. Mate rials properties are not dependent on a single phenomenon. The properties of materials cover a wide range from electronic, thermal, mechanical to chemical and electro-chemical. Each of these class of properties depend on specific phe nomenon that takes place at different scales or levels of length from sub atomic to visible length levels. The energies controlling the phenomena also varies widely from a fraction of an electron volt to many joules. The complexity of materials are such that while models and methods for treating individual phenomenon have been perfected, incorporating them into a single programme taking into account the synergism is a formidable task. Two specific areas where the progress has been very rapid and substantive are prediction of phase stability and phase diagrams and embrittlement of steels by metalloids. The first three sections of the book contain papers which review the theoreti cal principles underlying materials modeling and simulations and show how they can be applied to the problems just mentioned. There is now a strong interest in designing new materials starting from nanoparticles and clusters.
Author:
Publisher: Allied Publishers
ISBN: 9788177644500
Category : Materials science
Languages : en
Pages : 720
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Book Description
Contributed articles with reference to India.
