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Author: David J. Singh
Publisher: Springer Science & Business Media
ISBN: 1475723121
Category : Technology & Engineering
Languages : en
Pages : 121
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Book Description
Over the past decade the world's technological and industrial base has become increasingly dependent on advanced materials. There is every indication that this trend will accelerate and that progress in many areas will increasingly depend on the development of new materials and processing techniques. A second and equally significant trend is the continuing ascent of the information technologies, which now touch almost every aspect of life in some way. In this environment it is natural that there is a strong interest in using numerical modeling in materials science. With its extreme accuracy and reasonable computational efficiency, the linearized augmented plane wave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged. Planewaves, Pseudopotentials and the LAPW Method presents a thorough and self-contained exposition of the LAPW method, making this powerful technique more accessible to researchers and students who have some familiarity with local density approximation calculations. Theory is discussed, but the emphasis is on how practical implementation proceeds. In addition, the author suggests future directions for adapting the LAPW method to simulations of complex materials requiring large unit cells. He does this by elucidating the connections between the LAPW method and planewave pseudopotential approaches and by showing how Car--Parrinello type algorithms can be adapted to the LAPW method. Planewaves, Pseudopotentials and the LAPW Method is a valuable resource for researchers already involved in electronic structure calculations, as well as for newcomers seeking quick mastery of the LAPW technique.
Author: David J. Singh
Publisher: Springer Science & Business Media
ISBN: 1475723121
Category : Technology & Engineering
Languages : en
Pages : 121
Get Book Here
Book Description
Over the past decade the world's technological and industrial base has become increasingly dependent on advanced materials. There is every indication that this trend will accelerate and that progress in many areas will increasingly depend on the development of new materials and processing techniques. A second and equally significant trend is the continuing ascent of the information technologies, which now touch almost every aspect of life in some way. In this environment it is natural that there is a strong interest in using numerical modeling in materials science. With its extreme accuracy and reasonable computational efficiency, the linearized augmented plane wave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged. Planewaves, Pseudopotentials and the LAPW Method presents a thorough and self-contained exposition of the LAPW method, making this powerful technique more accessible to researchers and students who have some familiarity with local density approximation calculations. Theory is discussed, but the emphasis is on how practical implementation proceeds. In addition, the author suggests future directions for adapting the LAPW method to simulations of complex materials requiring large unit cells. He does this by elucidating the connections between the LAPW method and planewave pseudopotential approaches and by showing how Car--Parrinello type algorithms can be adapted to the LAPW method. Planewaves, Pseudopotentials and the LAPW Method is a valuable resource for researchers already involved in electronic structure calculations, as well as for newcomers seeking quick mastery of the LAPW technique.
Author: Wolfgang Schattke
Publisher: John Wiley & Sons
ISBN: 3527621008
Category : Science
Languages : en
Pages : 515
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Book Description
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.
Author: Paul Hodgkinson
Publisher: Royal Society of Chemistry
ISBN: 1782628541
Category : Science
Languages : en
Pages : 452
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Book Description
Solid-state NMR covers an enormous range of material types and experimental techniques. Although the basic instrumentation and techniques of solids NMR are readily accessible, there can be significant barriers, even for existing experts, to exploring the bewildering array of more sophisticated techniques. In this unique volume, a range of experts in different areas of modern solid-state NMR explain about their area of expertise, emphasising the “practical aspects” of implementing different techniques, and illustrating what questions can and cannot be addressed. Later chapters address complex materials, showing how different NMR techniques discussed in earlier chapters can be brought together to characterise important materials types. The volume as a whole focusses on topics relevant to the developing field of “NMR crystallography” – the use of solids NMR as a complement to diffraction crystallography. This book is an ideal complement to existing introductory texts and reviews on solid-state NMR. New researchers wanting to understand new areas of solid-state NMR will find each chapter to be the equivalent to spending time in the laboratory of an internationally leading expert, learning the hints and tips that make the difference between knowing about a technique and being ready to put it into action. With no equivalent on the market, it will be of interest to every solid-state NMR researcher (academic and postgraduate) working in the chemical sciences.
Author: S.D. Schwartz
Publisher: Springer Science & Business Media
ISBN: 0306469499
Category : Science
Languages : en
Pages : 314
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Book Description
This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.
Author: Rajendra Prasad
Publisher: CRC Press
ISBN: 1466504684
Category : Science
Languages : en
Pages : 473
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Book Description
Most textbooks in the field are either too advanced for students or don’t adequately cover current research topics. Bridging this gap, Electronic Structure of Materials helps advanced undergraduate and graduate students understand electronic structure methods and enables them to use these techniques in their work. Developed from the author’s lecture notes, this classroom-tested book takes a microscopic view of materials as composed of interacting electrons and nuclei. It explains all the properties of materials in terms of basic quantities of electrons and nuclei, such as electronic charge, mass, and atomic number. Based on quantum mechanics, this first-principles approach does not have any adjustable parameters. The first half of the text presents the fundamentals and methods of electronic structure. Using numerous examples, the second half illustrates applications of the methods to various materials, including crystalline solids, disordered substitutional alloys, amorphous solids, nanoclusters, nanowires, graphene, topological insulators, battery materials, spintronic materials, and materials under extreme conditions. Every chapter starts at a basic level and gradually moves to more complex topics, preparing students for more advanced work in the field. End-of-chapter exercises also help students get a sense of numbers and visualize the physical picture associated with the problem. Students are encouraged to practice with the electronic structure calculations via user-friendly software packages.
Author: Samed Halilov
Publisher: Springer Science & Business Media
ISBN: 1402027087
Category : Science
Languages : en
Pages : 260
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Book Description
Most recent publications on spin-related phenomena focus on technological aspects of spin-dependent transport, with emphasis on the specific needs of spintronics. The present publication targets rather fundamental problems related to the physics of spin in solids, such as: (1) manifestation of spin and orbital polarization in spectroscopy, including valence and X-ray photoemission, magneto-optics, low-energy electron scattering on the surface; (2) application of new methods for interpretation and determination of magnetic low-lying excitations in the bulk and on the surface; (3) recent progress in evaluation of different type of magnetic forces including spin-orbit and exchange interaction, with subsequent determination of anisotropy and spin-ordering structure; (4) general problems of spin-dependent transport in semiconductors and metals, such as current-caused torque effect on spins at interfaces and spin injection in quantum dot systems; (5) problems in understanding the spin-dependent trends in unconventional superconductors; (6) many-body problems in solid state physics and recent progress in evaluation of self-energy effects; (7) fabrication of new magnetic materials with pre-programmed properties based on assembly from nano-particles, etc.
Author: Karl W. Böer
Publisher: Springer Nature
ISBN: 3031182863
Category : Technology & Engineering
Languages : en
Pages : 1408
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Book Description
This handbook gives a complete and detailed survey of the field of semiconductor physics. It addresses every fundamental principle, the most important research topics and results, as well as conventional and emerging new areas of application. Additionally it provides all essential reference material on crystalline bulk, low-dimensional, and amorphous semiconductors, including valuable data on their optical, transport, and dynamic properties. This updated and extended second edition includes essential coverage of rapidly advancing areas in semiconductor physics, such as topological insulators, quantum optics, magnetic nanostructures and spintronic systems. Richly illustrated and authored by a duo of internationally acclaimed experts in solar energy and semiconductor physics, this handbook delivers in-depth treatment of the field, reflecting a combined experience spanning several decades as both researchers and educators. Offering a unique perspective on many issues, Semiconductor Physics is an invaluable reference for physicists, materials scientists and engineers throughout academia and industry.
Author: Sheng Meng
Publisher: Springer Nature
ISBN: 9819915414
Category : Science
Languages : en
Pages : 338
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Book Description
This book highlights the fundamentals for understanding the essential problems and latest progresses in basic water science. Water is the most abundant, fundamental and important matter in nature. Arguably it is also the material that human beings study the most but misunderstand the most. Compared with the environmental science and engineering research activities on water resources, water pollution and water usage closely related to social problems at the macro level, basic scientific research on water at the molecular level has just emerged, the impact of which is not fully recognized yet. This book is devoted to introducing some important advances in the field of basic water science in past decades, with a particular emphasis on recent results on water and the interactions between water and solid surfaces at the molecular level. Starting from introducing concepts and popular theoretical and experimental methods for basic water research, this book mainly focuses on the atomic composition, electronic structure, and physicochemical properties of water molecules, water clusters and water layers (including surface water layers and water surface layers), rules for water adsorption on metals, oxides, and other typical solid surfaces such as salt, as well as the microscopic processes and mechanisms of water diffusion, wetting, decomposition and phase transformations under a variety of conditions. It is a good reference book for students and researchers in water-related science.
Author:
Publisher:
ISBN:
Category : Naval research
Languages : en
Pages : 298
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Book Description
Author: Andrzej Katrusiak
Publisher: Springer Science & Business Media
ISBN: 140202102X
Category : Science
Languages : en
Pages : 574
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Book Description
Despite the tremendous advances in the techniques and equipment for carrying out high-pressure crystallography, the application or exploration of the high-pressure variable in detailed structural studies remains rare. The chapters in this book provide a set of lecture notes and supplementary material for a course on high pressure crystallography. The material comprises state-of-the-art reviews of high-pressure experiments using X-ray and neutron diffraction techniques at synchrotron and neutron facilities and in the laboratory, as well as complementary experimental high-pressure techniques and theoretical methods for investigating matter at elevated pressures. The materials studies range from elemental solids and liquids to inorganic compounds, minerals, organic compounds, clathrates and pharmaceutical compounds, to large biological molecules such as proteins and viruses. The book provides a reference for workers in high-pressure science wishing to learn more about crystallography and for established crystallographers potentially interested in high pressure as a variable, as well as an introductory guide to new researchers in the field.
