Quantum Mechanical First Principles Calculations Of The Electronic And Magnetic Structure Of Fe Bearing Rock Forming Silicates
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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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Author : Danylo Zherebetskyy
language : en
Publisher: Universal-Publishers
Release Date : 2010
Quantum Mechanical First Principles Calculations Of The Electronic And Magnetic Structure Of Fe Bearing Rock Forming Silicates written by Danylo Zherebetskyy and has been published by Universal-Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with Science categories.
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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Author : Werner Lottermoser
language : en
Publisher: CRC Press
Release Date : 2017-06-26
The Difference Electron Nanoscope written by Werner Lottermoser and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-06-26 with Science categories.
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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Author :
language : en
Publisher:
Release Date : 1991
U S National Report 1987 1990 written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991 with Geodesy categories.
Magma Redox Geochemistry
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Author : Roberto Moretti
language : en
Publisher: John Wiley & Sons
Release Date : 2021-10-26
Magma Redox Geochemistry written by Roberto Moretti and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-26 with Science categories.
Explores the many facets of redox exchanges that drive magma's behavior and evolution, from the origin of the Earth until today The redox state is one of the master variables behind the Earth's forming processes, which at depth concern magma as the major transport agent. Understanding redox exchanges in magmas is pivotal for reconstructing the history and compositional make-up of our planet, for exploring its mineral resources, and for monitoring and forecasting volcanic activity. Magma Redox Geochemistry describes the multiple facets of redox reactions in the magmatic realm and presents experimental results, theoretical approaches, and unconventional and novel techniques. Volume highlights include: Redox state and oxygen fugacity: so close, so far Redox processes from Earth’s accretion to global geodynamics Redox evolution from the magma source to volcanic emissions Redox characterization of elements and their isotopes The American Geophysical Union promotes discovery in Earth and space science for the benefit of humanity. Its publications disseminate scientific knowledge and provide resources for researchers, students, and professionals.
Webster S Third International Dictionary Of The English Language Unabridged
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Author :
language : en
Publisher:
Release Date : 1961
Webster S Third International Dictionary Of The English Language Unabridged written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1961 with categories.
Essentials Of Paleomagnetism
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Author : Lisa Tauxe
language : en
Publisher: Univ of California Press
Release Date : 2010-03-19
Essentials Of Paleomagnetism written by Lisa Tauxe and has been published by Univ of California Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-03-19 with Science categories.
"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
Mineralogical Applications Of Crystal Field Theory
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Author : Roger G. Burns
language : en
Publisher: Cambridge University Press
Release Date : 1993-09-16
Mineralogical Applications Of Crystal Field Theory written by Roger G. Burns and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-09-16 with Science categories.
The second edition of this classic book provides an updated look at crystal field theory and its applications.
Handbook Physical Properties Of Rocks
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Author : Robert S. Carmichael
language : en
Publisher: Springer
Release Date : 1982-02-16
Handbook Physical Properties Of Rocks written by Robert S. Carmichael and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1982-02-16 with Nature categories.
This three-volume handbook provides reliable, comprehensive data on the properties of rocks, minerals, and other related materials. The format is largely tabular and graphical, designed for ease of use in comparisons and referencing. The chapters are contributed by recognized experts from leading university, industrial, and governmental scientific establishments.
The Magnetic Properties Of Solids
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Author : John Crangle
language : en
Publisher: Hodder Arnold
Release Date : 1977
The Magnetic Properties Of Solids written by John Crangle and has been published by Hodder Arnold this book supported file pdf, txt, epub, kindle and other format this book has been release on 1977 with Science categories.
Remote Compositional Analysis
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Author : Janice L. Bishop
language : en
Publisher: Cambridge University Press
Release Date : 2019-11-28
Remote Compositional Analysis written by Janice L. Bishop and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-11-28 with Language Arts & Disciplines categories.
Comprehensive overview of the spectroscopic, mineralogical, and geochemical techniques used in planetary remote sensing.