Download or read book Heyd Scuseria Ernzerhof Screened exchange Hybrid Functional for Complex Materials written by Martin Schlipf and published by Forschungszentrum Jülich. This book was released on 2013 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Handbook of Optoelectronic Device Modeling and Simulation written by Joachim Piprek and published by CRC Press. This book was released on 2017-10-10 with total page 835 pages. Available in PDF, EPUB and Kindle. Book excerpt: • Provides a comprehensive survey of fundamental concepts and methods for optoelectronic device modeling and simulation. • Gives a broad overview of concepts with concise explanations illustrated by real results. • Compares different levels of modeling, from simple analytical models to complex numerical models. • Discusses practical methods of model validation. • Includes an overview of numerical techniques.
Download or read book First Principles Approaches to Spectroscopic Properties of Complex Materials written by Cristiana Di Valentin and published by Springer. This book was released on 2014-09-26 with total page 397 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Development and application of a massively parallel KKR Green function method for large scale systems written by Alexander R. Thieß and published by Forschungszentrum Jülich. This book was released on 2013 with total page 187 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Study of Intermolecular Interactions in Hetero organic Thin Films written by Benjamin Stadtmüller and published by Forschungszentrum Jülich. This book was released on 2013 with total page 213 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Adsorption of hetero organic Phthalocyanine and PTCDA Thin Films on Ag 111 written by Christoph Kleimann and published by Forschungszentrum Jülich. This book was released on 2013 with total page 163 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Neutron Scattering written by Thomas Brückel and published by Forschungszentrum Jülich. This book was released on 2013 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Femtosecond Spin Dynamics in Magnetic Multilayers Employing High Harmonics of Laser Radiation written by Denis Rudolf and published by Forschungszentrum Jülich. This book was released on 2013 with total page 137 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Solutions of Exercises in An Introduction to Dynamics of Colloids written by Jan K. G. Dhont and published by Forschungszentrum Jülich. This book was released on 2013 with total page 155 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Principles of Inorganic Materials Design written by John N. Lalena and published by John Wiley & Sons. This book was released on 2020-04-10 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: Learn the fundamentals of materials design with this all-inclusive approach to the basics in the field Study of materials science is an important aspect of curricula at universities worldwide. This text is designed to serve students at a fundamental level, positioning materials design as an essential aspect of the study of electronics, medicine, and energy storage. Now in its 3rd edition, Principles of Inorganic Materials Design is an introduction to relevant topics including inorganic materials structure/property relations and material behaviors. The new edition now includes chapters on computational materials science, intermetallic compounds, and covalent compounds. The text is meant to aid students in their studies by providing additional tools to study the key concepts and understand recent developments in materials research. In addition to the many topics covered, the textbook includes: • Accessible learning tools to help students better understand key concepts • Updated content including case studies and new information on computational materials science • Practical end-of-chapter exercises to assist students with the learning of the material • Short biographies introducing pioneers in the field of inorganic materials science For undergraduates just learning the material or professionals looking to brush up on their knowledge of current materials design information, this text covers a wide range of concepts, research, and topics to help round out their education. The foreword to the first edition was written by the 2019 Chemistry Nobel laureate Prof. John B. Goodenough.
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 Recent Advances in Novel Materials for Future Spintronics written by Xiaotian Wang and published by MDPI. This book was released on 2019-05-27 with total page 152 pages. Available in PDF, EPUB and Kindle. Book excerpt: As we all know, electrons carry both charge and spin. The processing of information in conventional electronic devices is based only on the charge of electrons. Spin electronics, or spintronics, uses the spin of electrons, as well as their charge, to process information. Metals, semiconductors, and insulators are the basic materials that constitute the components of electronic devices, and these types of materials have been transforming all aspects of society for over a century. In contrast, magnetic metals, half-metals (including zero-gap half-metals), magnetic semiconductors (including spin-gapless semiconductors), dilute magnetic semiconductors, and magnetic insulators are the materials that will form the basis for spintronic devices. This book aims to collect a range of papers on novel materials that have intriguing physical properties and numerous potential practical applications in spintronics.
Download or read book Spectroscopy of Complex Oxide Interfaces written by Claudia Cancellieri and published by Springer. This book was released on 2018-04-09 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes the most recent and compelling experimental results for complex oxide interfaces. The results of this book were obtained with the cutting-edge photoemission technique at highest energy resolution. Due to their fascinating properties for new-generation electronic devices and the challenge of investigating buried regions, the book chiefly focuses on complex oxide interfaces. The crucial feature of exploring buried interfaces is the use of soft X-ray angle-resolved photoemission spectroscopy (ARPES) operating on the energy range of a few hundred eV to increase the photoelectron mean free path, enabling the photons to penetrate through the top layers – in contrast to conventional ultraviolet (UV)-ARPES techniques. The results presented here, achieved by different research groups around the world, are summarized in a clearly structured way and discussed in comparison with other photoemission spectroscopy techniques and other oxide materials. They are complemented and supported by the most recent theoretical calculations as well as results of complementary experimental techniques including electron transport and inelastic resonant X-ray scattering.
Download or read book Computational Nanotoxicology written by Agnieszka Gajewicz and published by CRC Press. This book was released on 2019-11-13 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials has attracted great interest because the application of these methods enables us to fill existing experimental data gaps. However, considering the high degree of complexity and multifunctionality of engineered nanoparticles, computational methods originally developed for regular (i.e., classic) chemicals cannot always be applied explicitly in nanotoxicology. Thus, the main idea of this book is to discuss the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. The book focuses on methodology. Among various in silico techniques, special attention is given to (i) computational chemistry (quantum mechanics, semi-empirical methods, density functional theory, molecular mechanics, molecular dynamics); (ii) nanochemoinformatic methods (quantitative structure–activity relationship modeling, grouping, read-across); and (iii) nanobioinformatic methods (genomics, transcriptomics, proteomics, metabolomics).
Download or read book A Matter of Density written by N. Sukumar and published by John Wiley & Sons. This book was released on 2012-09-18 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: The origins and significance of electron density in the chemical, biological, and materials sciences Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functional theory, which has made possible, in recent years, the application of the mathematical theory of quantum physics to chemical and biological systems. With an equal emphasis on computational and philosophical questions, A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences addresses the foundations, analysis, and applications of this pivotal chemical concept. The first part of the book presents a coherent and logically connected treatment of the theoretical foundations of the electron density concept. Discussion includes the use of probabilities in statistical physics; the origins of quantum mechanics; the philosophical questions at the heart of quantum theory, like quantum entanglement; and methods for the experimental determination of electron density distributions. The remainder of the book deals with applications of the electron density concept in the chemical, biological, and materials sciences. Contributors offer insights on how a deep understanding of the origins of chemical reactivity can be gleaned from the concepts of density functional theory. Also discussed are the applications of electron density in molecular similarity analysis and electron density-derived molecular descriptors, such as electrostatic potentials and local ionization energies. This section concludes with some applications of modern density functional theory to surfaces and interfaces. An essential reference for students as well as quantum and computational chemists, physical chemists, and physicists, this book offers an unparalleled look at the development of the concept of electron density from its inception to its role in density functional theory, which led to the 1998 Nobel Prize in Chemistry.
Download or read book Metal Oxide Defects written by Vijay Kumar and published by Elsevier. This book was released on 2022-11-19 with total page 758 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal Oxide Defects: Fundamentals, Design, Development and Applications provides a broad perspective on the development of advanced experimental techniques to study defects and their chemical activity and catalytic reactivity in various metal oxides. This book highlights advances in characterization and analytical techniques to achieve better understanding of a wide range of defects, most importantly, state-of-the-art methodologies for controlling defects. The book provides readers with pathways to apply basic principles and interpret the behavior of metal oxides. After reviewing characterization and analytical techniques, the book focuses on the relationship of defects to the properties and performance of metal oxides. Finally, there is a review of the methods to control defects and the applications of defect engineering for the design of metal oxides for applications in optoelectronics, energy, sensing, and more. This book is a key reference for materials scientists and engineers, chemists, and physicists. - Reviews advances in characterization and analytical techniques to understand the behavior of defects in metal oxide materials - Introduces defect engineering applied to the design of metal oxide materials with desirable properties - Discusses applications of defect engineering to enhance the performance of materials for a wide range of applications, with an emphasis on optoelectronics
Download or read book Materials Properties and Modern Production Technologies written by Peng Sheng Wei and published by Trans Tech Publications Ltd. This book was released on 2022-07-29 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: Special topic volume with invited peer-reviewed papers only
