Quantum Mechanical First Principles Calculations of the Electronic and Magnetic Structure of Fe-Bearing Rock-Forming Silicates

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Publisher : Universal-Publishers
ISBN 13 : 1599423162
Total Pages : 138 pages
Book Rating : 4.5/5 (994 download)

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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.

The Difference Electron Nanoscope

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Publisher : CRC Press
ISBN 13 : 1351767674
Total Pages : 264 pages
Book Rating : 4.3/5 (517 download)

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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 264 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.

U.S. National Report 1987-1990

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Publisher :
ISBN 13 :
Total Pages : 760 pages
Book Rating : 4.:/5 (318 download)

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Book Synopsis U.S. National Report 1987-1990 by :

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:

Essentials of Paleomagnetism

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Publisher : Univ of California Press
ISBN 13 : 0520260317
Total Pages : 505 pages
Book Rating : 4.5/5 (22 download)

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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

Advanced Mineralogy

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Publisher : Springer
ISBN 13 : 9783540572541
Total Pages : 588 pages
Book Rating : 4.5/5 (725 download)

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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.

Remote Compositional Analysis

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Publisher : Cambridge University Press
ISBN 13 : 110718620X
Total Pages : 655 pages
Book Rating : 4.1/5 (71 download)

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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.

NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

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Publisher :
ISBN 13 :
Total Pages : 300 pages
Book Rating : 4.:/5 (317 download)

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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:

Calculation of Equilibrium Constants for Isotopic Exchange Reactions

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Publisher :
ISBN 13 :
Total Pages : 24 pages
Book Rating : 4.3/5 (91 download)

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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:

Fundamentals of Rock Physics

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Publisher : Cambridge University Press
ISBN 13 : 1108390196
Total Pages : 566 pages
Book Rating : 4.1/5 (83 download)

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Book Synopsis Fundamentals of Rock Physics by : Nikolai Bagdassarov

Download or read book Fundamentals of Rock Physics written by Nikolai Bagdassarov and published by Cambridge University Press. This book was released on 2021-12-09 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rock physics encompasses practically all aspects of solid and fluid state physics. This book provides a unified presentation of the underlying physical principles of rock physics, covering elements of mineral physics, petrology and rock mechanics. After a short introduction on rocks and minerals, the subsequent chapters cover rock density, porosity, stress and strain relationships, permeability, poroelasticity, acoustics, conductivity, polarizability, magnetism, thermal properties and natural radioactivity. Each chapter includes problem sets and focus boxes with in-depth explanations of the physical and mathematical aspects of underlying processes. The book is also supplemented by online MATLAB exercises to help students apply their knowledge to numerically solve rock physics problems. Covering laboratory and field-based measurement methods, as well as theoretical models, this textbook is ideal for upper-level undergraduate and graduate courses in rock physics. It will also make a useful reference for researchers and professional scientists working in geoscience and petroleum engineering.

Thermodynamics of Minerals and Melts

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Publisher : Springer Science & Business Media
ISBN 13 : 1461258715
Total Pages : 312 pages
Book Rating : 4.4/5 (612 download)

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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.

The Chemical Bond in Inorganic Chemistry

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Publisher :
ISBN 13 : 0198508700
Total Pages : 289 pages
Book Rating : 4.1/5 (985 download)

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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.

Introduction To Semiconductor Physics

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Publisher : World Scientific Publishing Company
ISBN 13 : 9813105151
Total Pages : 203 pages
Book Rating : 4.8/5 (131 download)

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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.

Optically Anomalous Crystals

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Publisher : Springer Science & Business Media
ISBN 13 : 1402053533
Total Pages : 280 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Optically Anomalous Crystals by : Alexander Shtukenberg

Download or read book Optically Anomalous Crystals written by Alexander Shtukenberg and published by Springer Science & Business Media. This book was released on 2007-05-16 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book begins with an historical introduction covering the contributions of many distinguished crystallographers. From this follows a tutorial in crystal optics. Further chapters discuss the two main mechanisms of optical dissymmetry, the piezo-optic effect and the kinetic ordering of atoms. The book treats the literature comprehensively, but uses illustrations from the authors’ laboratories as the subjects of detailed analyses.

Applications of Mossbauer Spectroscopy

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Publisher : Elsevier
ISBN 13 : 0323154093
Total Pages : 363 pages
Book Rating : 4.3/5 (231 download)

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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.

Methods for Geochemical Analysis

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Publisher :
ISBN 13 :
Total Pages : 192 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Methods for Geochemical Analysis by : Philip A. Baedecker

Download or read book Methods for Geochemical Analysis written by Philip A. Baedecker and published by . This book was released on 1987 with total page 192 pages. Available in PDF, EPUB and Kindle. Book excerpt: Analytical methods used in the Geologic Division laboratories of the U.S. Geological Survey for the inorganic chemical analysis of rock and mineral samples.

Magnetic Anisotropy of Rocks

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Publisher : Springer Science & Business Media
ISBN 13 : 9780412498800
Total Pages : 238 pages
Book Rating : 4.4/5 (988 download)

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Book Synopsis Magnetic Anisotropy of Rocks by : D. Tarling

Download or read book Magnetic Anisotropy of Rocks written by D. Tarling and published by Springer Science & Business Media. This book was released on 1993-05-31 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides the background, physical instrumentation and geological aspects behind any study of the magnetic anisotropy of a rock in a comprehensive and practical way. After studying this book, readers in the geosciences will be encouraged to use this simple, rapid and inexpensive technique in their studies of rocks.

Physics of the Earth

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Publisher : Cambridge University Press
ISBN 13 : 1107394236
Total Pages : 854 pages
Book Rating : 4.1/5 (73 download)

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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.