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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 Chemistry of the rock-forming silicates by : J.J. Papike
Download or read book Chemistry of the rock-forming silicates written by J.J. Papike and published by . This book was released on 1987 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials by : C. Pisani
Download or read book Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials written by C. Pisani and published by Boom Koninklijke Uitgevers. This book was released on 1996-11-18 with total page 344 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.
Book Synopsis Thermodynamics of Rock-forming Crystalline Solutions by : Surendra Kumar Saxena
Download or read book Thermodynamics of Rock-forming Crystalline Solutions written by Surendra Kumar Saxena and published by Springer. This book was released on 1973 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials by : Cesare Pisani
Download or read book Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials written by Cesare Pisani and published by Springer. This book was released on 2011-11-23 with total page 332 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.
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 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 . This book was released on 2002 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the bond valence model, a description of acid-base bonding which is becoming increasingly popular particularly in fields such as materials science and mineralogy where solid state inorganic chemistry is important. Recent improvements in crystal structure determination have allowed the model to become more quantitative. Unlike other models of inorganic chemical bonding, the bond valence model is simple, intuitive, and predictive, and can be used for analysing crystal structures and the conceptual modelling of local as well as extended structures. This is the first book to explore in depth the theoretical basis of the model and to show how it can be applied to synthetic and solution chemistry. It emphasizes the separate roles of the constraints of chemistry and of three-dimensional space by analysing the chemistry of solids. Many applications of the model in physics, materials science, chemistry, mineralogy, soil science, surface science, and molecular biology are reviewed. The final chapter describes how the bond valence model relates to and represents a simplification of other models of inorganic chemical bonding.
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 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 Thermodynamics of Minerals and Melts by : R.C. Newton
Download or read book Thermodynamics of Minerals and Melts written by R.C. Newton and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Today large numbers of geoscientists apply thermodynamic theory to solu tions of a variety of problems in earth and planetary sciences. For most problems in chemistry, the application of thermodynamics is direct and rewarding. Geoscientists, however, deal with complex inorganic and organic substances. The complexities in the nature of mineralogical substances arise due to their involved crystal structure and multicomponental character. As a result, thermochemical solutions of many geological-planetological problems should be attempted only with a clear understanding of the crystal-chemical and thermochemical character of each mineral. The subject of physical geochemistry deals with the elucidation and application of physico-chemical principles to geosciences. Thermodynamics of mineral phases and crystalline solutions form an integral part of it. Developments in mineralogic thermody namics in recent years have been very encouraging, but do not easily reach many geoscientists interested mainly in applications. This series is to provide geoscientists and planetary scientists with current information on the develop ments in thermodynamics of mineral systems, and also provide the active researcher in this rapidly developing field with a forum through which he can popularize the important conclusions of his work. In the first several volumes, we plan to publish original contributions (with an abundant supply of back ground material for the uninitiated reader) and thoughtful reviews from a number of researchers on mineralogic thermodynamics, on the application of thermochemistry to planetary phase equilibria (including meteorites), and on kinetics of geochemical reactions.
Book Synopsis Introduction To Semiconductor Physics by : Holger T Grahn
Download or read book Introduction To Semiconductor Physics written by Holger T Grahn and published by World Scientific Publishing Company. This book was released on 1999-04-19 with total page 203 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the physics of semiconductors on an introductory level, assuming that the reader already has some knowledge of condensed matter physics. Crystal structure, band structure, carrier transport, phonons, scattering processes and optical properties are presented for typical semiconductors such as silicon, but III-V and II-VI compounds are also included. In view of the increasing importance of wide-gap semiconductors, the electronic and optical properties of these materials are dealt with too.
Book Synopsis Applications of Mossbauer Spectroscopy by : Richard L. Cohen
Download or read book Applications of Mossbauer Spectroscopy written by Richard L. Cohen and published by Elsevier. This book was released on 2012-12-02 with total page 363 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applications of Mössbauer Spectroscopy, Volume I is a collection of essays that discusses the research performed using Mössbauer spectroscopy. The book presents the effect of some stabilizers of polyethylene. It demonstrates the polymerization processes and structure of catalytically active centers. The text also describes the chemical processes in butyl rubber vulcanization. It discusses the experimental studies of iron transport proteins and the thermal decomposition of solids. The section that follows describes the paramagnetic hyperfine structure. The book will provide valuable insights for scientists, chemists, students, and researchers in the field of organic chemistry.
Book Synopsis The Magnetic Properties of Solids by : John Crangle
Download or read book The Magnetic Properties of Solids written by John Crangle and published by Hodder Arnold. This book was released on 1977 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt:
