Density Functional Approach To Charge Transfer Insulators
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| Author | : Cristiana Di Valentin |
| Publisher | : Springer |
| Total Pages | : 397 |
| Release | : 2014-09-26 |
| Genre | : Technology & Engineering |
| ISBN | : 3642550681 |
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
| Author | : John F. Dobson |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 384 |
| Release | : 2013-11-11 |
| Genre | : Science |
| ISBN | : 148990316X |
This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on rather delicate considerations involving the electron number density. For many years the pioneering work of Kohn and Sham (the Local Density Ap proximation of 1965 and immediate extensions) represented the state of the art in DFT. This approach was widely used for its appealing simplicity and computability, but gave rather modest accuracy. In the last few years there has been a renaissance of interest, quite largely due to the remarkable success of the new generation of gradient functionals whose initiators include invitees to the workshop (Perdew, Parr, Yang).
| Author | : Florian Gebhard |
| Publisher | : Springer |
| Total Pages | : 338 |
| Release | : 2003-07-01 |
| Genre | : Technology & Engineering |
| ISBN | : 3540148582 |
Little do we reliably know about the Mott transition, and we are far from a complete understanding of the metal --insulator transition due to electr- electron interactions. Mott summarized his basic ideas on the subject in his wonderful book Metal--Insulator nansitions that first appeared in 1974 11. 1). In his view, a Motk insulator displays a gap for charge-carrying excitations due to electron cowelations, whose importance is expressed by the presence of local magnetic moments regardless of whether or not they are ordered. Since the subject is far from being settled, different opinions on specific aspects of the Mott transition still persist. This book naturally embodies my own understanding of the phenomenon, inspired by the work of the late Sir Kevill Mott. The purpose of this book is twofold: first, to give a detailed presen- tion of the basic theoretical concopts for Mott insulators and, second, to test these ideas against the results from model calculations. For this purpose the Hubbard model and some of its derivatives are best suited. The Hubbard model describes a Mott transition with a mere minimum of tunable par- eters, and various exact statements and even exact solutions exist in certain limiting cases. Exact solutions not only allow us to test our basic ideas, but also help to assess the quality of approxin~ate theories for correlated electron systems.
| Author | : S. G. Ovchinnikov |
| Publisher | : Imperial College Press |
| Total Pages | : 268 |
| Release | : 2004 |
| Genre | : Science |
| ISBN | : 9781860945977 |
This book provides the first systematic discourse on a very peculiarapproach to the theory of strongly correlated systems. HubbardX-operators have been known for a long time but have not been widelyused because of their awkward algebra. The book shows that it ispossible to deal with X-operators even in the general multilevel localeigenstate system, and not just in the case of the nondegenerateHubbard model. X-operators provide the natural language for describingquasiparticles in the Hubbard subbands with unusual doping andtemperature-dependent band structures.
| Author | : Jorge M. Seminario |
| Publisher | : Elsevier |
| Total Pages | : 863 |
| Release | : 1996-11-18 |
| Genre | : Science |
| ISBN | : 0080540392 |
The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
| Author | : John R. Reynolds |
| Publisher | : CRC Press |
| Total Pages | : 1525 |
| Release | : 2019-11-14 |
| Genre | : Technology & Engineering |
| ISBN | : 1351660233 |
In the last 10 years there have been major advances in fundamental understanding and applications and a vast portfolio of new polymer structures with unique and tailored properties was developed. Work moved from a chemical repeat unit structure to one more based on structural control, new polymerization methodologies, properties, processing, and applications. The 4th Edition takes this into account and will be completely rewritten and reorganized, focusing on spin coating, spray coating, blade/slot die coating, layer-by-layer assembly, and fiber spinning methods; property characterizations of redox, interfacial, electrical, and optical phenomena; and commercial applications.
| Author | : Juganta K. Roy |
| Publisher | : Springer Nature |
| Total Pages | : 235 |
| Release | : 2021-05-12 |
| Genre | : Science |
| ISBN | : 3030694453 |
This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques. It presents and demonstrates the art of designing and developing various solar cell systems through practical examples. Compared to most existing books in the market, which usually analyze existing solar cell approaches this volume provides a more comprehensive view on the field. Thus, it offers an in-depth discussion of the basic concepts of solar cell design and their development, leading to higher power conversion efficiencies. The book will appeal to readers who are interested in both fundamental and application-oriented research while it will also be an excellent tool for graduates, researchers, and professionals working in the field of photovoltaics and solar cell systems.
| Author | : Vincent G. Harris |
| Publisher | : John Wiley & Sons |
| Total Pages | : 501 |
| Release | : 2023-01-04 |
| Genre | : Science |
| ISBN | : 1118971469 |
MODERN FERRITES, Volume 1 A robust exploration of the basic principles of ferrimagnetics and their applications In Modern Ferrites Volume 1: Basic Principles, Processing and Properties, renowned researcher and educator Vincent G. Harris delivers a comprehensive overview of the basic principles and ferrimagnetic phenomena of modern ferrite materials. Volume 1 explores the fundamental properties of ferrite systems, including their structure, chemistry, and magnetism; the latest in processing methodologies; and the unique properties that result. The authors explore the processing, structure, and property relationships in ferrites as nanoparticles, thin and thick films, compacts, and crystals and how these relationships are key to realizing practical device applications laying the foundation for next generation technologies. This volume also includes: Comprehensive investigation of the historical and scientific significance of ferrites upon ancient and modern societies; Neel’s expanded theory of molecular field magnetism applied to ferrimagnetic oxides together with theoretic advances in density functional theory; Nonlinear excitations in ferrite systems and their potential for device technologies; Practical discussions of nanoparticle, thin, and thick film growth techniques; Ferrite-based electronic band-gap heterostructures and metamaterials. Perfect for RF engineers and magnetitians working in the field of RF electronics, radar, communications, and spintronics as well as other emerging technologies. Modern Ferrites will earn a place on the bookshelves of engineers and scientists interested in the ever-expanding technologies reliant upon ferrite materials and new processing methodologies. Modern Ferrites Volume 2: Emerging Technologies and Applications is also available (ISBN: 9781394156139).
| Author | : |
| Publisher | : |
| Total Pages | : 1628 |
| Release | : 1996 |
| Genre | : Metallurgy |
| ISBN | : |
| Author | : Falko P. Netzer |
| Publisher | : Oxford University Press |
| Total Pages | : 346 |
| Release | : 2021-02-25 |
| Genre | : Science |
| ISBN | : 0192571605 |
Nanostructured oxide materials - ultra-thin films, nanoparticles and other nanometer-scale objects - play prominent roles in many aspects of our every-day life, in nature and in technological applications, among which is the all-oxide electronics of tomorrow. Due to their reduced dimensions and dimensionality, they strongly interact with their environment: gaseous atmosphere, water or support. Their novel physical and chemical properties are the subject of this book, from both a fundamental and an applied perspective. Oxide Thin Films and Nanostructures reviews and illustrates the various methodologies for their growth, fabrication, experimental and theoretical characterization. The role of key parameters such as film thickness, nanoparticle size and support interactions in driving their fundamental properties is underlined. At the ultimate thickness limit, two-dimensional oxide materials are generated, whose functionalities and potential applications are described. The emerging field of cation mixing is mentioned, which opens new avenues for engineering many oxide properties, as witnessed by natural oxide nanomaterials such as clay minerals, which, beyond their role at the Earth's surface, are now widely used in a whole range of human activities. Oxide nanomaterials are involved in many interdisciplinary fields of advanced nanotechnologies. Catalysis, photocatalysis, solar energy materials, fuel cells, corrosion protection, and biotechnological applications are amongst the areas where they are making an impact. The book outlines prototypical examples. A cautious glimpse into future developments of scientific activity is finally ventured to round off the presentation.
