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Quantum Mechanical First Principles Calculations Of The Electronic And Magnetic Structure Of Fe Bearing Rock Forming Silicates
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Book Synopsis Quantum Mechanical First Principles Calculations of the Electronic and Magnetic Structure of Fe-Bearing Rock-Forming Silicates by : Danylo Zherebetskyy
Download or read book Quantum Mechanical First Principles Calculations of the Electronic and Magnetic Structure of Fe-Bearing Rock-Forming Silicates written by Danylo Zherebetskyy and published by Universal-Publishers. This book was released on 2010 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt: The focus of this thesis is the study of the electronic and magnetic structure of three representative members of Fe-bearing rock-forming silicates, viz. orthoferrosilite (Fe2+2Si2O6), almandine (Fe2+3Al2(SiO4)3) and andradite (Ca3Fe3+2(SiO4)3). These minerals have attracted significant attention due to their abundance in the Earth's crust and mantle, and because crystallised silicates are main components of cosmic dust which is the most abundant raw material in the Universe. For this purpose quantum mechanical first principles electronic structure calculations are performed by the most efficient DFT method in the local spin-density approximation for calculating spectroscopic data: the spin-polarized self consistent charge Xa method. The specific feature and strength of these investigations consist in the theoretical characterization of these complex systems based on experimental results. This means that, on one hand, experimental spectroscopic and crystallographic data are being used to judge the reliability of the calculations, whereas, on the other hand, experimental data are interpreted and explained by the theoretical results. This work comprises seven chapters. After a brief introduction (Chapter 1) Chapter 2 describes the theoretical bases, ideas, approximations and advantages of the SCC- Xa method and basics of the art of cluster construction. Chapter 3 considers physical bases of crystal field theory, absorption, Mossbauer spectroscopy and magnetic interactions, as well as the calculation of spectroscopic data within the frame of the SCC-Xa method. In addition, tetragonally, trigonally and angularly distorted octahedral sites with various degrees of the distortions are calculated and analyzed. The electronic and magnetic structures of orthoferrosilite, almandine and andradite are described in the following chapters. In the case of orthoferrosilite the magnetic interactions between the iron spins within the ribbons and between neighboring ribbons are characterized. Two identical interpenetrating magnetic sublattices of circles of 10 edge-shared dodecahedra are revealed and characterized in almandine. The calculated spin structure explains and solves the controversy in the interpretation of the Mossbauer spectra of almandine below the Neel temperature. For andradite a model of the magnetic structure is proposed based on geometrical considerations and the calculated spin coupling constants for the various interaction pathways. According to this model, the magnetic structure of andradite consists of two frustrated equivalent magnetic sublattices. The spins of the Fe ions within each sublattice are coupled antiferromagnetically. The derived spin pattern explains two sextets in the Mossbauer spectra of andradite below the Neel temperature. Finally, the main results are summarized in Chapter 7.
Book Synopsis The Difference Electron Nanoscope by : Werner Lottermoser
Download or read book The Difference Electron Nanoscope written by Werner Lottermoser and published by CRC Press. This book was released on 2017-06-26 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with the difference electron nanoscope (DEN), whose principles have been invented and realised by the book author. The DEN is based on a smart combination of diffractometric and spectroscopic data and uses a visualisation of three-dimensional difference electron densities (in our case stemming from 3d orbitals) in order to obtain the key quantity involved, the electric field gradient (efg). However, the DEN is no machine, as the title of the book might infer. It is a computer program running on a fast computer system displaying 3D difference electron hyperareas floating in space and the relevant efg as a wire frame model within the unit cell of the sample involved. In this sense, it acts on a sub-nanometer scale (hence the term "nanoscope") and generates images of uncompared symmetrical and physical evidence—and beauty. For the first time, diffractometry and spectroscopy have been integrated for the common synergetic effects that may contribute to a better understanding of electric and magnetic interactions in a crystal. The experimental derivation of the common quantity, the efg, is not confined to iron-containing samples, as the use of Mössbauer spectroscopy might infer, but can also be determined by nuclear quadrupole resonance that is not confined to special nuclides. Hence, the DEN can be applied to a huge multitude of scientifically interesting specimens since the main method involved, diffractometry in a wide sense, has no general limitations at all. So it is a rather universal method, and the monograph might contribute to a wide distribution of the method in the scientific world. Has anyone seen a real orbital before: a real orbital distribution in a crystal unit cell together with its efg tensor ellipsoid? In this book, one can see it.
Book Synopsis Quantum Mechanical Cluster Calculations in Solid State Studies by : R W Grimes
Download or read book Quantum Mechanical Cluster Calculations in Solid State Studies written by R W Grimes and published by World Scientific. This book was released on 1992-04-30 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: This review volume takes an indepth look at the current research done in this important area of solid state science. Although the emphasis is on modelling the properties of definite materials, perfect crystal lattices are also considered in some detail. It is noteworthy that the review articles are written by some of the best known experts in the field. Contents:Hartree-Fock Method in Solid State Theory (I V Aberenkov & I M Antanova)The Green Function Method Used for Modelling the Scanning Tunnel Microscope (V L Bulatov & A K Kazansky)Adsorption and Reactions at Surfaces (E A Colbourn)How to Tell a Defect About the BulkA Survey of Embedding Methods (A J Fisher)Theory of Defects and Defect Processes in Silicon Dioxide and the Silicon-Silicon Dioxide Interface (W B Fowler)Anionic Polarizability in Halides and Chalcogenides (P W Fowler & P Tole)Models of Self-Trapped Excitons in Insulating Solids (A L Shluger et al.)On the Calculation of Defect Gibbs Energies For Ionic Crystals (P W M Jacobs)Short-Range Polarization in Insulators (G D Mahan)Ab-Initio Hartree-Fock Perturbed-Cluster Treatment of Local Defects in Crystals: Application to Carbon Impurities in Silicon (C Pisani et al.)Nonlinear Optical Constants in Alkali Halide Crystals (K R Subbaswamy)A Theory of Scanning Tunneling Microscopy and Spectroscopy Based on the Local Density Functional Approach (M Tsukada et al.)Embedded Quantum Cluster Simulation of Point Defects and Electronic Band Structures of Ionic Crystals (J M Vail et al.)and other papers Readership: Solid state chemists, physicists and materials scientists. keywords:Quantum Mechanical;Solid State;Atomic Scale Simulations;Defect Processes;Embedded Clusters;Electron Levels;Electronic Structure;Local Density Functional;Hartree-Fock;Excited States;Clusters;Defects;Surfaces;Diffusion;Spectroscopy;Impurities
Download or read book U.S. National Report 1987-1990 written by and published by . This book was released on 1991 with total page 760 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Nuclear Magnetic Resonance by : Vasudevan Ramesh
Download or read book Nuclear Magnetic Resonance written by Vasudevan Ramesh and published by Royal Society of Chemistry. This book was released on 2016-04-28 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume will focus on a theme - NMR applications in industry and providing a comprehensive yet critical review of the current literature from various industries.
Book Synopsis Essentials of Paleomagnetism by : Lisa Tauxe
Download or read book Essentials of Paleomagnetism written by Lisa Tauxe and published by Univ of California Press. This book was released on 2010-03-19 with total page 505 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This book by Lisa Tauxe and others is a marvelous tool for education and research in Paleomagnetism. Many students in the U.S. and around the world will welcome this publication, which was previously only available via the Internet. Professor Tauxe has performed a service for teaching and research that is utterly unique."—Neil D. Opdyke, University of Florida
Book Synopsis Advanced Mineralogy by : A.S. Marfunin
Download or read book Advanced Mineralogy written by A.S. Marfunin and published by Springer. This book was released on 1994-08-23 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: All existing introductory reviews of mineralogy are written accord ing to the same algorithm, sometimes called the "Dana System of Mineralogy". Even modern advanced handbooks, which are cer tainly necessary, include basic data on minerals and are essentially descriptive. When basic information on the chemistry, structure, optical and physical properties, distinguished features and para genesis of 200-400 minerals is presented, then there is practically no further space available to include new ideas and concepts based on recent mineral studies. A possible solution to this dilemma would be to present a book beginning where introductory textbooks end for those already famil iar with the elementary concepts. Such a volume would be tailored to specialists in all fields of science and industry, interested in the most recent results in mineralogy. This approach may be called Advanced Mineralogy. Here, an attempt has been made to survey the current possibilities and aims in mineral matter investigations, including the main characteristics of all the methods, the most important problems and topics of mineral ogy, and related studies. The individual volumes are composed of short, condensed chap ters. Each chapter presents in a complete, albeit condensed, form specific problems, methods, theories, and directions of investigations, and estimates their importance and strategic position in science and industry.
Book Synopsis Remote Compositional Analysis by : Janice L. Bishop
Download or read book Remote Compositional Analysis written by Janice L. Bishop and published by Cambridge University Press. This book was released on 2019-11-28 with total page 655 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive overview of the spectroscopic, mineralogical, and geochemical techniques used in planetary remote sensing.
Book Synopsis Neutron Applications in Earth, Energy and Environmental Sciences by : Liyuan Liang
Download or read book Neutron Applications in Earth, Energy and Environmental Sciences written by Liyuan Liang and published by Springer Science & Business Media. This book was released on 2008-12-11 with total page 641 pages. Available in PDF, EPUB and Kindle. Book excerpt: Neutron Applications in Earth, Energy and Environmental Sciences offers a comprehensive overview of the wide ranging applications of neutron scattering techniques to elucidate the fundamental materials properties at the nano-, micro- and meso-scale, which underpin research in the related fields of Earth, Energy and Environmental Sciences. Introductions to neutron scattering fundamentals and instrumentation are paired with a thorough review of the applications to a large variety of scientific and technological problems, written through the direct experience of leading scientists in each field. Tailored to a wide audience, this volume provides the novice with an inspiring introduction and stimulates the expert to consider these non-conventional problem solving techniques in his/her field of interest. Earth and environmental scientists, engineers, researchers and graduate students involved with materials science will find Neutron Applications in Earth, Energy and Environmental Sciences a valuable ready-to-use reference.
Book Synopsis Coffinite, a Uranous Silicate with Hydroxyl Substitution by : Lorin Rollins Stieff
Download or read book Coffinite, a Uranous Silicate with Hydroxyl Substitution written by Lorin Rollins Stieff and published by . This book was released on 1955 with total page 46 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis The Chemical Bond in Inorganic Chemistry by : Ian David Brown
Download or read book The Chemical Bond in Inorganic Chemistry written by Ian David Brown and published by Oxford University Press on Demand. This book was released on 2002 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: The bond valence model is a recently developed model of the chemical bond in inorganic chemistry that complements the bond model widely used in organic chemistry. It is simple, quantitative, intuitive, and predictive - no more than a pocket calculator is needed to calculate it. This book focuses on the theory that underlies the model, and shows how it has been used in physics, materials science, chemistry, mineralogy, soil science, and molecular biology.
Book Synopsis Physics of the Earth by : Frank D. Stacey
Download or read book Physics of the Earth written by Frank D. Stacey and published by Cambridge University Press. This book was released on 2008-08-28 with total page 854 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fourth edition of Physics of the Earth maintains the original philosophy of this classic graduate textbook on fundamental solid earth geophysics, while being completely revised, updated, and restructured into a more modular format to make individual topics even more accessible. Building on the success of previous editions, which have served generations of students and researchers for nearly forty years, this new edition will be an invaluable resource for graduate students looking for the necessary physical and mathematical foundations to embark on their own research careers in geophysics. Several completely new chapters have been added and a series of appendices, presenting fundamental data and advanced mathematical concepts, and an extensive reference list, are provided as tools to aid readers wishing to pursue topics beyond the level of the book. Over 140 student exercises of varying levels of difficulty are also included, and full solutions are available online at www.cambridge.org/9780521873628.
Book Synopsis Surface and Thin Film Analysis by : Gernot Friedbacher
Download or read book Surface and Thin Film Analysis written by Gernot Friedbacher and published by John Wiley & Sons. This book was released on 2011-03-31 with total page 514 pages. Available in PDF, EPUB and Kindle. Book excerpt: Surveying and comparing all techniques relevant for practical applications in surface and thin film analysis, this second edition of a bestseller is a vital guide to this hot topic in nano- and surface technology. This new book has been revised and updated and is divided into four parts - electron, ion, and photon detection, as well as scanning probe microscopy. New chapters have been added to cover such techniques as SNOM, FIM, atom probe (AP),and sum frequency generation (SFG). Appendices with a summary and comparison of techniques and a list of equipment suppliers make this book a rapid reference for materials scientists, analytical chemists, and those working in the biotechnological industry. From a Review of the First Edition (edited by Bubert and Jenett) "... a useful resource..." (Journal of the American Chemical Society)
Book Synopsis NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species by : Bonnie J. McBride
Download or read book NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species written by Bonnie J. McBride and published by . This book was released on 2002 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Calculation of Equilibrium Constants for Isotopic Exchange Reactions by : Jacob Bigeleisen
Download or read book Calculation of Equilibrium Constants for Isotopic Exchange Reactions written by Jacob Bigeleisen and published by . This book was released on 1947 with total page 24 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Minerals as Advanced Materials II by : S V Krivovichev
Download or read book Minerals as Advanced Materials II written by S V Krivovichev and published by Springer Science & Business Media. This book was released on 2011-12-01 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of papers that are devoted to various aspects of interactions between mineralogy and material sciences. It will include reviews, perspective papers and original research papers on mineral nanostructures, biomineralization, micro- and nanoporous mineral phases as functional materials, physical and optical properties of minerals, etc. Many important materials that dominate modern technological development were known to mineralogists for hundreds of years, though their properties were not fully recognized. Mineralogy, on the other hand, needs new impacts for the further development in the line of modern scientific achievements such as bio- and nanotechnologies as well as by the understanding of a deep role that information plays in the formation of natural structures and definition of natural processes. It is the idea of this series of books to provide an arena for interdisciplinary discussion on minerals as advanced materials.
Book Synopsis Geological Interpretation of Aeromagnetic Data by : Leigh R. Rankin
Download or read book Geological Interpretation of Aeromagnetic Data written by Leigh R. Rankin and published by . This book was released on 2013 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
