Download or read book The LMTO Method written by Hans L. Skriver and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The simplifications of band-structure calculations which are now referred to as linear methods were introduced by Ole K. Andersen almost ten years ago. Since then these ideas have been taken up by several workers in the field and translated into computer programmes that generate the band structure of almost any material. As a result, running times on computers have been cut by orders of magnitude. One of the strong motivations behind the original proposal was a desire to give the conventional methods' a physically meaningful content which could be understood even by the non-specialist. Unfortunately, this aspect of lin ear methods seems to have been less well appreciated, and most workers are content to use the latter as efficient computational schemes. The present book is intended to give a reasonably complete description of one particular linear method, the Linear Muffin-Tin Orbital (LMTO) method, without losing sight of the physical content of the technique. It is also meant as a guide to the non-specialist who wants to perform band-structure calculations of his own, for example, to interpret experimental results. For this purpose the book contains a set of computer programmes which allow the user to perform full-scale self-consistent band-structure calculations by means of the LMTO method. In addition, it contains a listing of self-con sistent potential parameters which, for instance, may be used to generate the energy bands of metallic elements.
Download or read book The Lmto Method written by Hans L Skriver and published by . This book was released on 1983-12-01 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic Structure and Physical Properties of Solids written by Hugues Dreysse and published by Springer. This book was released on 2008-01-11 with total page 463 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Full Potential Electronic Structure Method written by John M. Wills and published by Springer Science & Business Media. This book was released on 2010-12-01 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2020-08-27 with total page 791 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications. Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Each chapter includes a short list of the most relevant works and exercises that reveal salient points and challenge the reader.
Download or read book Metallic Alloys Experimental and Theoretical Perspectives written by J.S. Faulkner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 461 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of new materials is recognized as one of the major elements in the overall technological evolution that must go on in order to sustain and even improve the quality of life for citizens of all nations. There are many components to this development, but one is to achieve a better understanding of the properties of materials using the most sophisticated scientific tools that are available. As condensed matter physicists and materials scientists work toward this goal, they find that it is useful to divide their efforts and focus on specific areas, because certain analytical and theoretical techniques will be more useful for the study of one class of materials than another. One such area is the study of metals and metallic alloys, which are used in the manufacture of products as diverse as automobiles and space stations. Progress in this area has been very rapid in recent years, and the new developments come from many different countries. For these reasons the Advanced Research Workshop Programme in the NATO Scientific Affairs Division has seen fit to sponsor several meetings to bring together the researchers and students working in this field from the NATO countries and elsewhere. There have been a series of NATO-ASI's that have dealt with the results of research on the electronic structure of materials and the properties of metals, alloys, and interfaces. They are: "Electrons in finite and infinite structures" P. Phariseau and L.
Download or read book Advanced Calculations for Defects in Materials written by Audrius Alkauskas and published by John Wiley & Sons. This book was released on 2011-05-16 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.
Download or read book Solid State Photoemission and Related Methods written by Wolfgang Schattke and published by John Wiley & Sons. This book was released on 2008-09-26 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Photoemission is one of the principal techniques for the characterization and investigation of condensed matter systems. The field has experienced many developments in recent years, which may also be put down to important achievements in closely related areas. This timely and up-to-date handbook is written by experts in the field who provide the background needed by both experimentalists and theorists. It represents an interesting framework for showing the connection between theory and experiment by bringing together different concepts in the investigation of the properties of materials. The work addresses the geometric and electronic structure of solid surfaces and interfaces, theoretical methods for direct computation of spectra, experimental techniques for data acquisition, and physical models for direct data interpretation. It also includes such recent developments as full hemisphere acceptance in photoemission, two-electron photoemission, (e, 2e) electron diffraction, and photoelectron-electron/hole interaction.
Download or read book Magnetism A Synchrotron Radiation Approach written by Eric Beaurepaire and published by Springer Science & Business Media. This book was released on 2006-06-13 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the edited lectures of the fourth Mittelwihr school on "Magnetism and Synchrotron Radiation". This series of events introduces graduate students and nonspecialists from related disciplines to the field of magnetism and magnetic materials with emphasis on synchrotron radiation as an experimental tool of investigation. These lecture notes present in particular the state of the art regarding the analysis of magnetic properties of new materials.
Download or read book Lectures On Methods Of Electronic Structure Calculations Proceedings Of The Miniworkshop On Methods Of Electronic Structure Calculations And Working Group On Disordered Alloys written by Ole Krogh Andersen and published by World Scientific. This book was released on 1995-02-23 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Electronic Structure of Disordered Alloys Surfaces and Interfaces written by Ilja Turek and published by Springer Science & Business Media. This book was released on 2013-11-27 with total page 327 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Revue Roumaine de Physique written by and published by . This book was released on 1985 with total page 506 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Micromechanisms of Fracture and Fatigue written by Jaroslav Pokluda and published by Springer Science & Business Media. This book was released on 2010-05-27 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: Micromechanisms of Fracture and Fatigue forms the culmination of 20 years of research in the field of fatigue and fracture. It discusses a range of topics and comments on the state of the art for each. The first part is devoted to models of deformation and fracture of perfect crystals. Using various atomistic methods, the theoretical strength of solids under simple and complex loading is calculated for a wide range of elements and compounds, and compared with experimental data. The connection between the onset of local plasticity in nanoindentation tests and the ideal shear strength is analysed using a multi-scale approach. Moreover, the nature of intrinsic brittleness or ductility of perfect crystal lattices is demonstrated by the coupling of atomistic and mesoscopic approaches, and compared with brittle/ductile behaviour of engineering materials. The second part addresses extrinsic sources of fracture toughness of engineering materials, related to their microstructure and microstructurally-induced crack tortuosity. Micromechanisms of ductile fracture are also described, in relation to the fracture strain of materials. Results of multilevel modelling, including statistical aspects of microstructure, are used to explain remarkable phenomena discovered in experiments. In the third part of the book, basic micromechanisms of fatigue cracks propagation under uniaxial and multiaxial loading are discussed on the basis of the unified mesoscopic model of crack tip shielding and closure, taking both microstructure and statistical effects into account. Applications to failure analysis are also outlined, and an attempt is made to distinguish intrinsic and extrinsic sources of materials resistance to fracture. Micromechanisms of Fracture and Fatigue provides scientists, researchers and postgraduate students with not only a deep insight into basic micromechanisms of fracture behaviour of materials, but also a number of engineering applications.
Download or read book Handbook of Nitride Semiconductors and Devices Materials Properties Physics and Growth written by Hadis Morkoç and published by John Wiley & Sons. This book was released on 2009-07-30 with total page 1311 pages. Available in PDF, EPUB and Kindle. Book excerpt: The three volumes of this handbook treat the fundamentals, technology and nanotechnology of nitride semiconductors with an extraordinary clarity and depth. They present all the necessary basics of semiconductor and device physics and engineering together with an extensive reference section. Volume 1 deals with the properties and growth of GaN. The deposition methods considered are: hydride VPE, organometallic CVD, MBE, and liquid/high pressure growth. Additionally, extended defects and their electrical nature, point defects, and doping are reviewed.
Download or read book Electronic Structure of Alloys Surfaces and Clusters written by Abhijit Mookerjee and published by CRC Press. This book was released on 2002-11-28 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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, sur
Download or read book Phase Transformations written by Srikumar Banerjee and published by Elsevier. This book was released on 2010-05-31 with total page 837 pages. Available in PDF, EPUB and Kindle. Book excerpt: The terms phase transitions and phase transformations are often used in an interchangeable manner in the metallurgical literature. In Phase Transformations, transformations driven by pressure changes, radiation and deformation and those occurring in nanoscale multilayers are brought to the fore. Order-disorder transformations, many of which constitute very good examples of continuous transformations, are dealt with in a comprehensive manner. Almost all types of phase transformations and reactions that are commonly encountered in inorganic materials are covered and the underlying thermodynamic, kinetic and crystallographic aspects elucidated. Shows readers the advancements in the field - due to enhanced computing power and superior experimental capability Drawing upon the background and the research experience of the authors, bringing together a wealth of experience Written essentially from a physical metallurgists view point
Download or read book Quaternary Borocarbides Superconductors and Hg based High Tc Superconductors written by Anant Narlikar and published by Nova Publishers. This book was released on 1998 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nine technical papers devoted primarily to the carbides, the discovery of which has been a major event in the field of superconductors during the past five years. They also include some extended treatments and reviews relating to the mercury-based, highest-temperature superconducting material discovered to date. The specific topics include the discovery of the system, the interrelation between magnetism and superconductivity, the dependency of superconductivity and magnetism on material parameters, properties of the thin films, synthesizing and characterizing the intermetallic compound, and what the magnetic properties of mercury cuprate high-temperature superconductors reveal. Reproduced from typescripts. Annotation copyrighted by Book News, Inc., Portland, OR
