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Band Structure Studies Of Actinide Systems
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Book Synopsis Band Structure Studies of Actinide Systems by :
Download or read book Band Structure Studies of Actinide Systems written by and published by . This book was released on 1976 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The nature of the f-orbitals in an actinide system plays a crucial role in determining the electronic properties. It has long been realized that when the actinide separation is small enough for the f-orbitals to interact directly, the system will exhibit itinerant electron properties: an absence of local moment due to the f-orbitals and sometimes even superconductivity. However, a number of systems with the larger actinide separation that should imply local moment behavior also exhibit intinerant properties. Such systems (URh3, UIr3, UGe3, UC) were examined to learn something about the other f-interactions. A preliminary observation made is that there is apparently a very large and ansiotropic mass enhancement in these systems. There is very good reason to believe that this is not solely due to large electron--electron correlations but to a large electron--phonon interaction as well. These features of the ''non-magnetic'', large actinide separation systems are discussed in light of our results to date. Finally, the results of some recent molecular calculations on actinide hexafluorides are used to illustrate the shielding effects on the intra-atomic Coulomb term U/sub f-f/ which would appear in any attempt to study the formation of local moments. As one becomes interested in materials for which a band structure is no longer an adequate model, this screened U/sub ff/ is the significant parameter and efforts must be made to evaluate it in solid state systems.
Download or read book The Actinides written by A. J. Freeman and published by Academic Press. This book was released on 2013-09-03 with total page 401 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Actinides: Electronic Structure and Related Properties, Volume II presents a comprehensive review of the pertinent information and the existing body of knowledge on the electric structure of the actinide elements, compounds, and alloys. This book discusses the behavior of actinides in detail. Organized into eight chapters, this volume begins with an overview of how electronic band-structure calculations have contributed to the basic understanding of diverse physical properties of the AX compounds. This text then describes the concept of magnetism in the metals, intermetallic compounds, and dilute alloys. Other chapters consider the optical experiments to obtain mappings of the occupied and empty electronic density of states. This book includes as well a comprehensive list of compounds, as well as a description and classification of crystal-structure data. The final chapter deals with the important improvements in the experimental methods for studying surfaces and surface reactions. This book is a valuable resource for physicists and materials scientists.
Book Synopsis The Actinides: Electronic Structure and Related Properties by : Arthur J. Freeman
Download or read book The Actinides: Electronic Structure and Related Properties written by Arthur J. Freeman and published by . This book was released on 1974 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis The Chemistry of the Actinide and Transactinide Elements (Set Vol.1-6) by : L.R. Morss
Download or read book The Chemistry of the Actinide and Transactinide Elements (Set Vol.1-6) written by L.R. Morss and published by Springer Science & Business Media. This book was released on 2010-10-21 with total page 4511 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fourth edition of "The Chemistry of the Actinide and Transactinide Elements" comprises all chapters in volumes 1 through 5 of the third edition (published in 2006) plus a new volume 6. To remain consistent with the plan of the first edition, “ ... to provide a comprehensive and uniform treatment of the chemistry of the actinide [and transactinide] elements for both the nuclear technologist and the inorganic and physical chemist,” and to be consistent with the maturity of the field, the fourth edition is organized in three parts. The first group of chapters follows the format of the first and second editions with chapters on individual elements or groups of elements that describe and interpret their chemical properties. A chapter on the chemical properties of the transactinide elements follows. The second group, chapters 15-26, summarizes and correlates physical and chemical properties that are in general unique to the actinide elements, because most of these elements contain partially-filled shells of 5f electrons whether present as isolated atoms or ions, as metals, as compounds, or as ions in solution. The third group, chapters 27-39, focuses on specialized topics that encompass contemporary fields related to actinides in the environment, in the human body, and in storage or wastes. Two appendices at the end of volume 5 tabulate important nuclear properties of all actinide and transactinide isotopes. Volume 6 (Chapters 32 through 39) consists of new chapters that focus on actinide species in the environment, actinide waste forms, nuclear fuels, analytical chemistry of plutonium, actinide chalcogenide and hydrothermal synthesis of actinide compounds. The subject and author indices and list of contributors encompass all six volumes.
Book Synopsis Ab Initio Studies of Systems Containing Actinides Using Relativistic Effective Core Potentials by : Rajni Tyagi
Download or read book Ab Initio Studies of Systems Containing Actinides Using Relativistic Effective Core Potentials written by Rajni Tyagi and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract: The major part of this dissertation deals with quantum chemical calculations on atoms, molecules and clusters containing actinide elements. The calculations for these systems are challenging because: (1) correlation, relativistic and spin-orbit (SO) effects are significant and in many cases they are also strongly coupled; (2) three open shells (5f, 6d and 7s) with different angular quantum numbers are close in energy with substantial differences in radial extent and all are involved in bonding and excitations, not only increasing the size of the calculation but also the multireference character of the electronic states; (3) with many low- as well as high-lying (up to near ultraviolet) electronic states lying a few hundred cm−1 from others arising from the same and different electron configurations, a calculation involving higher-order electron correlation needs to be performed; (4) high core-valence correlation is present in many cases among 5s-5f and 6s-6d shells; and, finally (5) the coupling scheme is highly complicated. In spite of the complexities inherent in studying the systems containing actinides, significant developments in theoretical models have resulted in the successful prediction of the electronic properties of systems containing actinides ranging from small systems like UH to large systems like Pu(CH)2. This work is another attempt to apply relativistic ab intio methodology to the study of the electronic structure of systems containing actinides not only in different regions of spectroscopy but also under different chemical environments. In all the systems studied in this work the relativistic effects, correlation effects and spin-orbit effects are strongly coupled. As a result our multireference configuration interaction method (MRCI) is an ideal choice to study these systems. In this work we have analyzed the electronic structure of systems like UO, UO2, UO22, ThO and Cs2UO2Cl4 among many others for which significant amounts of experimental data are present. In addition we have presented theoretical studies of systems like ThO and UO for which experimental work is currently in progress and our work has been used to guide the search for the transitions of interest. Our calculated results are in good agreement with the experimentally obtained results, when available.
Book Synopsis Experimental and Theoretical Approaches to Actinide Chemistry by : John K. Gibson
Download or read book Experimental and Theoretical Approaches to Actinide Chemistry written by John K. Gibson and published by John Wiley & Sons. This book was released on 2018-01-08 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: A review of contemporary actinide research that focuses on new advances in experiment and theory, and the interplay between these two realms Experimental and Theoretical Approaches to Actinide Chemistry offers a comprehensive review of the key aspects of actinide research. Written by noted experts in the field, the text includes information on new advances in experiment and theory and reveals the interplay between these two realms. The authors offer a multidisciplinary and multimodal approach to the nature of actinide chemistry, and explore the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry. The text covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques. The authors provide contemporary overviews of each topic area presented and describe the current and anticipated experimental approaches for the field, as well as the current and future computational chemistry and materials techniques. In addition, the authors explore the combination of experiment and theory. This important resource: Provides an essential resource the reviews the key aspects of contemporary actinide research Includes information on new advances in experiment and theory, and the interplay between the two Covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques Focuses on the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry Written for academics, students, professionals and researchers, this vital text contains a thorough review of the key aspects of actinide research and explores the most recent advances in experiment and theory.
Book Synopsis ERDA Energy Research Abstracts by : United States. Energy Research and Development Administration
Download or read book ERDA Energy Research Abstracts written by United States. Energy Research and Development Administration and published by . This book was released on 1977 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Methods in Lanthanide and Actinide Chemistry by : Michael Dolg
Download or read book Computational Methods in Lanthanide and Actinide Chemistry written by Michael Dolg and published by John Wiley & Sons. This book was released on 2015-02-17 with total page 650 pages. Available in PDF, EPUB and Kindle. Book excerpt: The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.
Book Synopsis Quantum Mechanical Studies of the Early Actinide Compounds by : Kingsley Onyebuchi Obodo
Download or read book Quantum Mechanical Studies of the Early Actinide Compounds written by Kingsley Onyebuchi Obodo and published by . This book was released on 2014 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This study involves the investigation of the early actinide systems using ab initio techniques based on density functional theory (DFT). It was motivated by: (i) the incomplete description of these systems using conventional DFT because they are strongly correlated, (ii) the usefulness of these systems in nuclear energy generation, (iii) the complexity that arises in experimentally studying these systems due to their inherent radioactive nature and (iv) their limited availability. The results obtained from this study are divided into two broad sections. The first comprises chapters 3 and 4 while the second comprises chapters 5 and 6. Thorium based compounds are studied in chapters 3 and 4. In the first section, the Hubbard U parameter is not necessary to accurately describe the electronic, elastic and mechanical properties of these systems. In the second, the inclusion of the Hubbard U parameter is shown to be paramount for the accurate description of most compounds considered. Chapter 3 presents the electronic, structural and bonding character of thorium based nitrides. We obtained the result that Th2N2NH, which is crystallographically equivalent to metallic Th2N3, is insulating. Chapter 4 demonstrates that the formation of a meta-stable thorium-titanium based alloy is plausible and also further information on bonding, electronic and elastic properties of the determined meta-stable alloy is provided. This has provided important new knowledge about these bulk systems. In Chapter 5 the DFT + U based study on Pa and its oxides is presented. The electronic, structural and bonding character of these systems was studied. We found that PaO2 is a Mott-Hubbard insulator with an indirect band gap of 3.48 eV within the generalized gradient approximation GGA + U. Chapter 6 discusses various actinide nitrides. We explored the electronic properties, elastic properties, lattice dynamics and the energetics of the various compounds using GGA + U. Also, we investigated the e ect of the Hubbard U parameter and magnetic configuration on these systems. The use of the DFT + U based method provides a rapid way to study strongly correlated systems, while other methods such as Hybrid functional, GW, DMFT+DFT, etc. are highly intensive, computationally speaking. Finally, the results obtained with the inclusion of this ad hoc parameter give a very good description of these systems.
Book Synopsis Actinides in Perspective by : Norman M. Edelstein
Download or read book Actinides in Perspective written by Norman M. Edelstein and published by Elsevier. This book was released on 2013-09-11 with total page 621 pages. Available in PDF, EPUB and Kindle. Book excerpt: Actinides in Perspective presents in proceedings of the Actinides-1981 Conference held in Pacific Grove, California, USA on September 10-15, 1981. The book contains papers on the different aspect of the physics and chemistry of the actinides. The text includes papers on the history of the discovery of the transplutonium elements; the photoemission techniques; and the neutron scattering studies of the actinides. The new elements in the transfermium region; the isotope identification in the transfermium region by ?-? correlation after in-flight-separation; and the fission properties of the actinides are also considered. The book further tackles papers on the status of superheavy element research; the single crystal preparation of actinides and actinide compounds; and the preparation of transplutonium metals and compounds, protactinium metal and compounds, and actinide metals. The text also includes papers on the complex oxide systems of the actinides; thermodynamic properties of the actinides; and the chemical and physicochemical properties of actinide organometallic compounds.
Book Synopsis The Chemistry of the Actinide and Transactinide Elements (3rd ed., Volumes 1-5) by : L.R. Morss
Download or read book The Chemistry of the Actinide and Transactinide Elements (3rd ed., Volumes 1-5) written by L.R. Morss and published by Springer Science & Business Media. This book was released on 2007-12-31 with total page 4059 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Chemistry of the Actinide and Transactinide Elements is a contemporary and definitive compilation of chemical properties of all of the actinide elements, especially of the technologically important elements uranium and plutonium, as well as the transactinide elements. In addition to the comprehensive treatment of the chemical properties of each element, ion, and compound from atomic number 89 (actinium) through to 109 (meitnerium), this multi-volume work has specialized and definitive chapters on electronic theory, optical and laser fluorescence spectroscopy, X-ray absorption spectroscopy, organoactinide chemistry, thermodynamics, magnetic properties, the metals, coordination chemistry, separations, and trace analysis. Several chapters deal with environmental science, safe handling, and biological interactions of the actinide elements. The Editors invited teams of authors, who are active practitioners and recognized experts in their specialty, to write each chapter and have endeavoured to provide a balanced and insightful treatment of these fascinating elements at the frontier of the periodic table. Because the field has expanded with new spectroscopic techniques and environmental focus, the work encompasses five volumes, each of which groups chapters on related topics. All chapters represent the current state of research in the chemistry of these elements and related fields.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1993 with total page 754 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1976 with total page 934 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Electronic Energy Band Structure of Actinide Metals and Intermetallics by :
Download or read book Electronic Energy Band Structure of Actinide Metals and Intermetallics written by and published by . This book was released on 1975 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The behavior of the 5f electrons as the crucial factor in determining the electronic properties of materials containing actinides is discussed. Whether these electrons will be localized or itinerant depends on the relative size of the Coulomb correlation and the near-neighbor interaction (bandwidth) terms. Evidence from optical reflectivity and de Haas-van Alphen measurements which show that the f-states are itinerant in the light actinide metals is examined. The mechanisms by which this occurs are studied and it is shown that the dominant feature is a direct f-f interaction on neighboring sites. It is as a result of this dominance that correlations with actinide separation are found for the observed superconducting and magnetic properties. Since materials which appear as exceptions to this correlation are significant as systems where the direct f-f interaction is not the dominant term, we discuss, as illustrative examples, the L12 crystal structure materials involving uranium. The materials considered in detail are URh3 and UIr3 for which an experimental determination of the Fermi surface has been made. In these systems, the dominant interaction is found to be the formation of a d-f bond. (auth).
Book Synopsis Actinides 2006--basic Science, Applications and Technology by : Materials Research Society. Meeting
Download or read book Actinides 2006--basic Science, Applications and Technology written by Materials Research Society. Meeting and published by . This book was released on 2007 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Structural Chemistry of Inorganic Actinide Compounds by : Sergey Krivovichev
Download or read book Structural Chemistry of Inorganic Actinide Compounds written by Sergey Krivovichev and published by Elsevier. This book was released on 2006-12-08 with total page 505 pages. Available in PDF, EPUB and Kindle. Book excerpt: Structural Chemistry of Inorganic Actinide Compounds is a collection of 13 reviews on structural and coordination chemistry of actinide compounds. Within the last decade, these compounds have attracted considerable attention because of their importance for radioactive waste management, catalysis, ion-exchange and absorption applications, etc. Synthetic and natural actinide compounds are also of great environmental concern as they form as a result of alteration of spent nuclear fuel and radioactive waste under Earth surface conditions, during burn-up of nuclear fuel in reactors, represent oxidation products of uranium miles and mine tailings, etc. The actinide compounds are also of considerable interest to material scientists due to the unique electronic properties of actinides that give rise to interesting physical properties controlled by the structural architecture of respective compounds. The book provides both general overview and review of recent developments in the field, including such emergent topics as nanomaterials and nanoparticles and their relevance to the transfer of actinides under environmental conditions. * Covers over 2,000 actinide compounds including materials, minerals and coordination polymers* Summarizes recent achievements in the field* Some chapters reveal (secret) advances made by the Soviet Union during the 'Cold war'
Book Synopsis Bulk and Surface Electronic Structure of Actinide, Rare Earth, and Transition Metal Elements and Compounds by :
Download or read book Bulk and Surface Electronic Structure of Actinide, Rare Earth, and Transition Metal Elements and Compounds written by and published by . This book was released on 1996 with total page 8 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the final report for a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). This project sought to study of unusual magnetic and structural properties of rare earth, actinide, and transition metals through high-precision electronic structure calculations. Magnetic moment anisotropies in bulk and surface systems were studied, with emphasis on novel surfaces with unusual magnetic properties with possible applicability in magnetic recording. The structural stability, bonding properties, and elastic response of the actinides, as well as transition and rare earth elements and compounds, were also studied. The project sought to understand the unusual crystallographic and cohesive properties of the actinides and the importance of correlation to structural stability and the nature of the delocalization transition in these elements. Theoretical photoemission spectra, including surface effects, were calculated for rare earths and actinides.
