Download or read book Planewaves Pseudopotentials and the LAPW Method written by David J. Singh and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 121 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Handbook of Solid State Chemistry 6 Volume Set written by Richard Dronskowski and published by John Wiley & Sons. This book was released on 2017-10-23 with total page 3912 pages. Available in PDF, EPUB and Kindle. Book excerpt: This most comprehensive and unrivaled compendium in the field provides an up-to-date account of the chemistry of solids, nanoparticles and hybrid materials. Following a valuable introductory chapter reviewing important synthesis techniques, the handbook presents a series of contributions by about 150 international leading experts -- the "Who's Who" of solid state science. Clearly structured, in six volumes it collates the knowledge available on solid state chemistry, starting from the synthesis, and modern methods of structure determination. Understanding and measuring the physical properties of bulk solids and the theoretical basis of modern computational treatments of solids are given ample space, as are such modern trends as nanoparticles, surface properties and heterogeneous catalysis. Emphasis is placed throughout not only on the design and structure of solids but also on practical applications of these novel materials in real chemical situations.

Download or read book The Augmented Spherical Wave Method written by Volker Eyert and published by Springer. This book was released on 2007-06-26 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Augmented Spherical Wave (ASW) method is one of the powerful approaches to handle the requirement of finite basis sets in DFT calculations. It is particularly suited for the calculation of elastic properties and phonon spectra of solid-state materials. This book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular.

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Download or read book Advanced Materials for Electrochemical Devices written by Hao Huang and published by Elsevier. This book was released on 2023-09-19 with total page 724 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced Materials for Electrochemical Devices discusses the electrochemical basis and application research of various advanced materials of electrochemical devices in the most fundamental perspectives of thermodynamic properties and dynamic behaviors starting from the perspective of material preparation methods. More importantly, the latest scientific research results for each kind of advanced material are also combined to further understand the nature of the materials. Finally, the prediction and evaluation of battery performances as well as the application technologies of various devices are summarized. This book is divided into four parts to comprehensively and systematically describe the related contents of energy storage materials: Preparation and Electrochemical Fundamentals of Energy Storage Materials (Part I), Electrode Materials of Electrochemical Devices (Part II), Electrolyte and Separator Materials of Electrochemical Devices (Part III), Performance Prediction and Application Technology of Electrochemical Devices (Part IV). - Includes high academic level, wide coverage that is timeless - Effectively promotes the development of high-performance devices and industries - Provides beginners with the basic knowledge of materials science and electrochemistry, showing them the necessary experimental means for material preparation - Serves as a handbook for energy storage material researchers to provide them with appropriate theoretical support and details

Download or read book Solid State Physics written by Giuseppe Grosso and published by Academic Press. This book was released on 2013-10-17 with total page 873 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solid State Physics is a textbook for students of physics, material science, chemistry, and engineering. It is the state-of-the-art presentation of the theoretical foundations and application of the quantum structure of matter and materials. This second edition provides timely coverage of the most important scientific breakthroughs of the last decade (especially in low-dimensional systems and quantum transport). It helps build readers' understanding of the newest advances in condensed matter physics with rigorous yet clear mathematics. Examples are an integral part of the text, carefully designed to apply the fundamental principles illustrated in the text to currently active topics of research. Basic concepts and recent advances in the field are explained in tutorial style and organized in an intuitive manner. The book is a basic reference work for students, researchers, and lecturers in any area of solid-state physics. - Features additional material on nanostructures, giving students and lecturers the most significant features of low-dimensional systems, with focus on carbon allotropes - Offers detailed explanation of dissipative and nondissipative transport, and explains the essential aspects in a field, which is commonly overlooked in textbooks - Additional material in the classical and quantum Hall effect offers further aspects on magnetotransport, with particular emphasis on the current profiles - Gives a broad overview of the band structure of solids, as well as presenting the foundations of the electronic band structure. Also features reported with new and revised material, which leads to the latest research

Download or read book Water written by Sheng Meng and published by Springer Nature. This book was released on 2023-06-19 with total page 338 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Quantum Chemistry of Nanotubes written by Pavel N. D'yachkov and published by CRC Press. This book was released on 2019-06-25 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives a detailed and up-to-date overview of the linearized augmented cylindrical wave (LACW) technique for nanotubes and nanowires. The author presents the mathematical foundations together with numerous applications. Method for calculating the electronic structure of point impurities, which is based on a combination of the LACW and Green’s functions techniques, is presented. The book clearly demonstrates how the relativistic effects can be incorporated into LACW approach and how the spin-orbit coupling effects change the tubules band structure. Extensive illustrations of application to the inorganic nanotubes and nanowires make the book essential reading in this field above all.

Download or read book The Physics of Solids written by J. B. Ketterson and published by Oxford University Press. This book was released on 2016-10-28 with total page 1053 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive text covers the basic physics of the solid state starting at an elementary level suitable for undergraduates but then advancing, in stages, to a graduate and advanced graduate level. In addition to treating the fundamental elastic, electrical, thermal, magnetic, structural, electronic, transport, optical, mechanical and compositional properties, we also discuss topics like superfluidity and superconductivity along with special topics such as strongly correlated systems, high-temperature superconductors, the quantum Hall effects, and graphene. Particular emphasis is given to so-called first principles calculations utilizing modern density functional theory which for many systems now allow accurate calculations of the electronic, magnetic, and thermal properties.

Download or read book Advanced Materials and Nano Systems Theory and Experiment Part 2 written by Dibya Prakash Rai and published by Bentham Science Publishers. This book was released on 2022-09-30 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: The discovery of new materials and the manipulation of their exotic properties for device fabrication is crucial for advancing technology. Nanoscience, and the creation of nanomaterials have taken materials science and electronics to new heights for the benefit of mankind.Advanced Materials and Nanosystems: Theory and Experiment covers several topics of nanoscience research. The compiled chapters aim to update students, teachers, and scientists by highlighting modern developments in materials science theory and experiments. The significant role of new materials in future technology is also demonstrated. The book serves as a reference for curriculum development in technical institutions and research programs in the field of physics, chemistry and applied areas of science like materials science, chemical engineering and electronics. This part covers 12 topics in these areas: - Recent advancements in nanotechnology: a human health Perspective. - An exploratory study on characteristics of SWIRL of AlGaAs/GaAs in advanced bio based nanotechnological systems. - Electronic structure of the half-Heusler ScAuSn, LuAuSn and their superlattice. - Recent trends in nanosystems. - Improvement of performance of single and multicrystalline silicon solar cell using low-temperature surface passivation layer and antireflection coating. - Advanced materials and nanosystems. - Effect of nanostructure-materials on optical properties of some rare earth ions doped in silica matrix. - Nd2Fe14B and SmCO5: a permanent magnet for magnetic data storage and data transfer technology. - Visible light induced photocatalytic activity of MWCNTS decorated sulfide based nano photocatalysts. - Organic solar cells. - Neodymium doped lithium borosilicate glasses. - Comprehensive quantum mechanical study of structural features, reactivity, molecular properties and wave function-based characteristics of capmatinib.

Download or read book Quantum Theory of Materials written by Efthimios Kaxiras and published by Cambridge University Press. This book was released on 2019-06-06 with total page 679 pages. Available in PDF, EPUB and Kindle. Book excerpt: An accessible overview of the concepts and tools essential to the physics of materials, with applications, exercises, and color figures.

Download or read book Electronic Structure of Materials written by Rajendra Prasad and published by CRC Press. This book was released on 2013-07-23 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Handbook of Magnetic Hybrid Nanoalloys and their Nanocomposites written by Sabu Thomas and published by Springer Nature. This book was released on 2022-10-27 with total page 1278 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive reference work satisfies the need for in-depth and multidisciplinary coverage of the current state of the art of magnetic hybrid nanoalloys (MHNAs) and their polymer and ceramic nanocomposites. MHNAs represent one of the most challenging research areas in modern science and technology. These materials are stiff and strong with remarkable electronic, mechanical, electrical, thermal and biocompatible properties, and a high potential for multifunctional applications ranging from industry to medicine. The peer-reviewed literature is already extensive, witnessing rapid progress in experimental and theoretical studies on fundamental properties as well as various advanced applications. Part 1 covers theory, modelling, and synthesis (growth and alloying mechanisms) of MHNAs. Formation mechanisms of magneto-electric multiferroic materials, magnetic carbon nanotube (CNTs), and perovskite materials, which are a novel class of next-generation multifunctional nanomaterials, are discussed. The second part focuses on characterization techniques for electrical and dielectrical, rheological, biocompatibility, and other properties, as well as applications in the industrial, agricultural, environmental, and biomedical sectors. Finally, life cycle assessment is considered as essential to the development of nanomaterials and nanoproducts from MHNAs. Advanced undergraduate and graduate students, researchers, and other professionals in the fields of materials science and engineering, polymer science, surface science, bioengineering, and chemical engineering will find comprehensive and authoritative information for solving fundamental and applied problems in the characterization and use of these multifunctional nanomaterials.

Download or read book Quantum Mechanical Ab initio Calculation of the Properties of Crystalline Materials written by Cesare Pisani and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.

Download or read book Ab Initio Calculations of Spin wave Excitation Spectra from Time dependent Density functional Theory written by Manfred Niesert and published by Forschungszentrum Jülich. This book was released on 2012 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Ab Initio Investigations of Magnetic Properties of Ultrathin Transition Metal Films on 4d Substrates written by Ali Al-Zubi and published by Forschungszentrum Jülich. This book was released on 2010 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt:

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.