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Correlation Effects In The Electronic Structure Of Transition Metals And Their Compounds
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Book Synopsis Electronic Structure, Correlation Effects and Physical Properties of D- and F-metals and Their Compounds by : Valentin Yu Irkhin
Download or read book Electronic Structure, Correlation Effects and Physical Properties of D- and F-metals and Their Compounds written by Valentin Yu Irkhin and published by Cambridge Int Science Publishing. This book was released on 2007 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book includes all main physical properties of d- and f-transition-metal systems and corresponding theoretical concepts. Special attention is paid to the theory of magnetism and transport phenomena. Some examples of non-traditional questions which are treated in detail in the book: the influence of density of states singularities on electron properties; many-electron description of strong itinerant magnetism; mechanisms of magnetic anisotropy; microscopic theory of anomalous transport phenomena in ferromagnets. Besides considering classical problems of solid state physics as applied to transition metals, modern developments in the theory of correlation effects in d- and f-compounds are considered within many-electron models. The book contains, where possible, a simple physical discussion. More difficult questions are considered in Appendices.
Author :Irkhin V Yu Irkhin Yu P Publisher :Cambridge International Science Publishing ISBN 13 :9781904602965 Total Pages :464 pages Book Rating :4.6/5 (29 download)
Book Synopsis Electronic Structure by : Irkhin V Yu Irkhin Yu P
Download or read book Electronic Structure written by Irkhin V Yu Irkhin Yu P and published by Cambridge International Science Publishing. This book was released on 2014-05-14 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Full-Potential Electronic Structure Method by : John M. Wills
Download or read book Full-Potential Electronic Structure Method written by John M. Wills and published by Springer Science & Business Media. This book was released on 2010-12-01 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.
Book Synopsis Electronic Structure and Properties of Transition Metal Compounds by : Isaac B. Bersuker
Download or read book Electronic Structure and Properties of Transition Metal Compounds written by Isaac B. Bersuker and published by John Wiley & Sons. This book was released on 2010-12-01 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.
Book Synopsis Electronic transitions and correlation effects by : Johan Jönsson
Download or read book Electronic transitions and correlation effects written by Johan Jönsson and published by Linköping University Electronic Press. This book was released on 2020-03-17 with total page 85 pages. Available in PDF, EPUB and Kindle. Book excerpt: Macroscopic properties of real materials, such as conductivity, magneticproperties, crystal structure parameters, etc. are closely related or evendetermined by the configuration of their electrons, characterized by electronicstructure. By changing the conditions, e.g, pressure, temperature, magnetic/electric field, chemical doping, etc. one can modify the electronic structure ofsolids and therefore induce a phase transition(s) between different electronic andmagnetic states. One famous example is a Mott metal-to-insulator phase transition,at which a material undergoes a significant, often many orders of magnitude, changeof conductivity caused by the interplay between itineracy and localization of thecarriers. Electronic topological transitions (ETT) involvechanges in the topology of a metal's Fermi surface. This thesis investigates theeffect of such electronic transitions in various materials, ranging from pureelements to complex compounds. To describe the interplay between electronic transitionsand properties of real materials,different state-of-the-art computational methods are used. The densityfunctional theory(DFT), as well as the DFT + U method, is used to calculatestructural properties. The validity of recently introduced exchange-correlationfunctionals, such as the strongly constrained and appropriately normed (SCAN)functional, is also assessed for magnetic elements. In order toinclude dynamical effects of electron interactions we use the DFT + dynamical meanfield theory (DFT + DMFT) method. Experiments in hcp-Os have reported peculiarities in the ratio betweenlattice parameters at high pressure. Previous calculations have suggested these transitions maybe related to ETTs and even crossings of core levels at ultra high pressure. Inthis thesis it is shownthat the crossing of core levels is a general feature of heavy transitionmetals. Experiments have therefore been performed to look for indications ofthis transition in Ir using X-ray absorption spectroscopy. In NiO, strongrepulsion between electrons leads to a Mott insulating state at ambientconditions. It has long been predicted that high pressure will lead to aninsulator-to-metal transition. This has been suggested to be accompanied by aloss of magnetic order, and a structural phase transition. In collaboration withexperimentalists we look for thistransition by investigating the X-ray absorption spectra as well as themagnetic hyperfine field. We find no evidence of a Mott transition up to 280GPa. In the Mott insulator TiPO4, application of external pressure has beensuggested to lead to a spin-Peierls transition at room temperature. Weinvestigate the dimerisation and the magnetic structure of TiPO4 at high pressure.As pressure is increased further, TiPO4 goes through a metal to insulatortransition before an eventual crystallographic phase transition. Remarkably, thenew high pressure phases are found to be insulators; the Mott insulating stateis restored. MAX phases are layered materials that combinemetallic and ceramic properties and feature layers of M-metal and X-C or N atomsinterconnected by A-group atoms. Magnetic MAX-phases with their low dimensionalmagnetism are promising candidates for applications in e.g., spintronics.The validity of various theoretical approaches are discussed in connection tothe magnetic MAX-phase Mn2GaC. Using DFT and DFT + DMFT we consider the hightemperature paramagnetic state, and whether the magnetic moments are formed bylocalized or itinerant electrons. Ett materials makroskopiska egenskaper, såsom ledningsförmåga, magnetiska egenskaper, kristallstrukturparametrar, etc. är relaterade till, eller till och med bestämda av elektronernas konfiguration, vilken karakteriseras av elektronstrukturen. Genom att ändra förhållandena, till exempel via tryck, temperatur, magnetiska och/eller elektriska fält, dopning, etc. är det möjligt att modifiera elektronstrukturen hos ett material, och därigenom inducera fasövergångar mellan olika magnetiska och elektron-tillstånd. Mott metall-till-isolator övergången är ett berömt exempel på en fasövergång, då ett material genomgår en omfattande, ofta flera tiopotenser, förändring i ledningsförmåga, orsakad av samspelet mellan ambulerande och lokaliserade laddningsbärare. Vid en elektronisk-topologisk övergång (eng. electronic topological transition, ETT) sker förändringar i elektronernas energifördelning vilket modifierar materialets Fermi-yta. I den här avhandlingen undersöks dylika övergångar i olika material, från rena grundämnen till komplicerade föreningar. Flera olika toppmoderna beräkningsmetoder används för att redogöra för samspelet mellan elektroniska fasövergångar och egenskaper hos riktiga material. Täthetsfunktionalterori (eng. density functional theory, DFT), samt DFT + U, har används för att beräkna strukturella egenskaper. Lämplighetsgraden i att använda nyligen publicerade exchangecorrelation- funktionaler, såsom SCAN (eng. strongly constrained and appropriately normed), för att beskriva magnetiska grundämnen undersöks även. För att inkludera dynamiska elektronkorrelationer använder vi metoden DFT + dynamisk medelfältteori (eng. dynamical mean field theory, DMFT). Experiment utförda på hcp-Os vid högt tryck visar underliga hopp i kvoten mellan gitterparametrar. Tidigare beräkningar har indikerat att dessa övergångar kan vara relaterade till elektronisk-topologiska övergångar och korsande av kärntillstånd. I den här avhandlingen visas också att korsning av kärntillstånden är en generell egenskap hos tunga övergångsmetaller. Därför utförs röntgenabsorptionsexperiment på Ir för att leta efter tecken på denna typ av övergång. Övergångsmetalloxiden NiO har sedan länge förutspåtts genomgå en isolator till metall Mott-övergång. Det har föreslagits att denna övergång sker vid höga tryck i samband med att materialets magnetiska ordning försvinner och en strukturell övergång sker. I samarbete med experimentalister letar vi efter denna övergång genom att studera röntgenabsorptionsspektra och det magnetiska hyperfina fältet. Vi ser inga indikationer på en Mott-övegång, upp till ett tryck på 280 GPa. Det har föreslagits att Mott-isolatorn TiPO4 genomgår en så kallad spin-Peierls-övergång, vid rumstemperatur, när tryck appliceras. Vi undersöker dimeriseringen och den magnetiska strukturen i TiPO4 som funktion av tryck. Vid höga tryck genomgår TiPO4 ytterligare övergångar, från en isolerande till en metallisk fas för att slutligen genomgå en strukturell övergång. De nya högtrycksfaserna visar sig anmärkningsvärt vara Mott-isolatorer. MAX-faser är en grupp material med specifik kristallstruktur, som kombinerar egenskaper från keramiska material och metaller. En MAX-fas består av lager av M –metall-atomer – och X – kol- eller kväveatomer – vilka sammanbinds av atomer från grupp A. Magnetiska MAX-faser som visar magnetiska egenskaper, liknande de för lågdimensionella material, är lovande kandidater för applikation inom exempelvis spinntronik. Den här avhandlingen undersöker lämplighetsgraden i att använda diverse teoretiska metoder för att beskriva magnetiska MAX-faser. Med hjälp av DFT och DFT + DMFT undersöker vi den paramagnetiska högtemperaturfasen och huruvida de magnetiska momenten bildas av lokaliserade eller ambulerande elektroner.
Book Synopsis Electron Correlations and Materials Properties 2 by : A. Gonis
Download or read book Electron Correlations and Materials Properties 2 written by A. Gonis and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the second in a series of "International Workshops on Electron Correlations and Materials Properties. " The aim of this series of workshops is to provide a periodic (triennial) and in-depth assessment of advances in the study and understanding of the effects that electron-electron interactions in solids have on the determination of measurable properties of materials. The workshop is structured to include exposure to experimental work, to phenomenology, and to ab initio theory. Since correlation effects are pervasive the workshop aims to concentrate on the identification of promising developing methodology, experimental and theoretical, addressing the most critical frontier issues of electron correlations on the properties of materials. This series of workshops is distinguished from other topical meetings and conferences in that it strongly promotes an interdisciplinary approach to the study of correlations, involving the fields of quantum chemistry, physics, and materials science. The First Workshop was held June 28-July 3, 1998, and a proceedings of the workshop was published by KluwerlPlenum. The Second Workshop was held June 24- 29,2001, and this volume contains the proceedings of that scientific meeting. Through the publications of proceedings, the workshop attempts to disseminate the information gathered during the discussions held at the Workshop to the wider scientific community, and to establish a record of advances in the field.
Book Synopsis Emergent Phenomena in Correlated Matter by : Eva Pavarini
Download or read book Emergent Phenomena in Correlated Matter written by Eva Pavarini and published by Forschungszentrum Jülich. This book was released on 2013 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry by : A. Veillard
Download or read book Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry written by A. Veillard and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 518 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one-electron models, explicitly correlated ab initio methods, density functional formalisms). For these reasons, a NATO Advanced Research Workshop was organized to review in detail the state-of-the-art techniques and at the same time the most common applications. These encompass many fields including the spectroscopy of diatomics and small aggregates, structure and reactivity problems in organometallic chemistry, the cluster surface analogy with its implications for heterogeneous catalysis and the description of extended structures.
Book Synopsis Strong Coulomb Correlations in Electronic Structure Calculations by : Vladimir I Anisimov
Download or read book Strong Coulomb Correlations in Electronic Structure Calculations written by Vladimir I Anisimov and published by CRC Press. This book was released on 2000-05-30 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials where electrons show nearly localized rather than itinerant behaviour, such as the high-temperature superconducting copper oxides, or manganate oxides, are attracting interest due to their physical properties and potential applications. For these materials, the interaction between electrons, or electron correlation, plays an important rol
Book Synopsis Band-Ferromagnetism by : K. Baberschke
Download or read book Band-Ferromagnetism written by K. Baberschke and published by Springer. This book was released on 2008-01-11 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fascinating phenomenon ferromagnetism is far from being fully understood, although it surely belongs to the oldest problems of solid state physics. For any investigation it appears recommendable to distinguish between materials whose spontaneous magnetization stems from localized electrons of a partially ?lled atomic shell and those in which it is due to itinerant electrons of a partially ?lled conduction band. In the latter case one speaks of band-ferromagnetism, prototypes of which are the classical ferromagnets Fe, Co, and Ni. The present book is a status report on the remarkable progress that has recently been made towards a microscopic understanding of band-ferromagnetism as an electron c- relation e?ect. The authors of the various chapters of this book “Band-Ferromagnetism: Ground-State and Finite-Temperature Phenomena” participated as selected - perts in the 242nd WE-Heraeus-Seminar (4-6 October 2000) held under almost the same title in Wandlitz near Berlin (Germany). It was the second seminar of this type in Wandlitz. (The ?rst in 1998 dealt with the complementary topic of the physics of local-moment ferromagnets such as Gd). Twenty-six invited spe- ers from ten di?erent countries together with ?fty-?ve further participants, who presented contributions in form of posters, spent three days together discussing in an enthusiastic and fertile manner the hot topics of band-ferromagnetism.
Book Synopsis Electrons In Metals And Alloys by : J. A. Alonso
Download or read book Electrons In Metals And Alloys written by J. A. Alonso and published by Academic Press. This book was released on 2012-12-02 with total page 616 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a broad review of the electronic structure of metals and alloys. It emphasises the way in which the behavior of electrons in these materials governs the thermodynamic and other properties of these conducting materials. The theoretical treatment proceeds from a wave mechanics approach to more sophisticated techniques for the description of the properties of metals and alloys.
Book Synopsis High-Tc Superconductors and Related Materials by : S.-L. Drechsler
Download or read book High-Tc Superconductors and Related Materials written by S.-L. Drechsler and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: A broad introduction to high Tc superconductors, their parent compounds and related novel materials, covering both fundamental questions of modern solid state physics (such as correlation effects, fluctuations, unconventional symmetry of superconducting order parameter) and applied problems related to short coherence length, grain boundaries and thin films. The information that can be derived from electron spectroscopy and optical measurements is illustrated and explained in detail. Descriptions widely employ the clear, relatively simple, phenomenological Ginzburg-Landau model of complex phenomena, such as vortex physics, vortex charge determination, plasmons in superconductors, Cooper pair mass, and wetting of surfaces. The first comprehensive reviews of several novel classes of materials are presented, including borocarbides and chain cuprates.
Book Synopsis Synchrotron Radiation Research by : R.Z. Bachrach
Download or read book Synchrotron Radiation Research written by R.Z. Bachrach and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the summer of 1972, I had the privilege and responsibility of organizing a Gordon Conference on the "High-Energy Spectroscopy of Solids." The Thursday evening session focused on future directions for high-energy spectroscopy. The possibilities associated with synchrotron radiation for future research became a central issue. I was asked to choose the members of the panel and chair the session. Although all five members of the panel went on to have distinguished careers using synchrotron radiation, at the time some of them were skeptical about the future role of synchrotron radiation sources in high-energy photon spectroscopy. The discussion became heated, and many members of the audience spoke, both pro and con. One member of the panel produced a detailed argument that synchrotron radiation would never rival standard X-ray tubes. We found out that there were estimates for properties of synchrotrons that differed by orders of magnitude from those of X-ray tubes. That much uncertainty was expressed at a meeting that took place less than twenty years ago. It is hard to believe that, even though at that time synchrotron radiation was already being used for photoemission studies of solids and surfaces and intershell excitations in solids, the potential impact and importance of this area was not fully realized even by the experts. Today synchrotron radiation is one of the primary tools for studying surfaces, and synchrotron radiation has affected many other areas of condensed-matter physics---even superconductivity.
Book Synopsis Quantum Computational Chemistry by : Taku Onishi
Download or read book Quantum Computational Chemistry written by Taku Onishi and published by Springer. This book was released on 2017-09-22 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1976 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Spectroscopy of Mott Insulators and Correlated Metals by : Atsushi Fujimori
Download or read book Spectroscopy of Mott Insulators and Correlated Metals written by Atsushi Fujimori and published by Springer Science & Business Media. This book was released on 1995 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: I Theory of Mott Transition and Correlated Metals.- Classification Scheme of the Metal-Insulator Transition and Anomalous Metals.- The Mott Transition: Results from Mean-Field Theory.- Some Aspects of Spin Gap in One- and Two-Dimensional Systems.- Quasi-Particles in Two-Dimensional Hubbard Model: Splitting of Spectral Weight.- Almost Localized Fermions and Mott-Hubbard Transitions at Non-Zero Temperature.- Anomalous Physical Properties Around Magnetic and Metal-Insulator Transitions - A Spin-Fluctuation Theory.- Exact Diagonalization Study of Strongly Correlated Electron Models: Hole Pockets and Shadow Bands in the Doped t - J Model.- II Electronic Structure.- Electronic Band Structures of LaMO3 (M = Ti, V, Cr, ..., Ni, Cu) in the Local Spin-Density Approximation.- First-Principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: LDA + U Method.- Unrestricted Hartree-Fock Study of Perovskite-iype Transition-Metal Oxides.- Electronic Structure of Transition Metal Compounds.- Core-Level Spectroscopy in Early-Transition-Metal Compounds.- Systematics of Optical Gaps in Perovskite-iype 3d Transition Metal Oxides.- III Charge Transport and Excitations.- Optical Spectroscopy on the Mott Transition in Perovskiteiype Titanates.- Spectral Weight Transfer and Mass Renormalization in Correlated d-Electron Systems.- Charge Transport Properties of Strongly Correlated Metals near Charge Transfer Insulator to Metal Transition.- Infrared Studies of Kondo Insulator and Related Compounds.- IV Magnetic Response.- Magnetic Correlations in Doped Transition-Metal Oxides.- Spin and Charge Differentiation in Doped CuO2 Planes Observed by Cu NMR/NQR Spectra.- Orbital-Spin Coupling in V2O3 and Related Oxides.- Magnetic and Transport Properties of the Kondo Lattice Model with Ferromagnetic Exchange Coupling.- V New Materials.- Superconductivity, Magnetism and Metal-Insulator Transitions in Some Ternary and Pseudoternary 3d-, 4d-, and 5d-Metal Oxides.- NMR Studies of Superconductivity and Metal-Insulator Transition in Cu Spinel CuM2X4 (M = Rh, Ir and X = S, Se).- Index of Contributors.
Book Synopsis Supermagnets, Hard Magnetic Materials by : G.J Long
Download or read book Supermagnets, Hard Magnetic Materials written by G.J Long and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 840 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book you are now holding represents the final step in a long process for the editors and organizers of the Advanced Study Institute on hard magnetic materials. The editors interest in hard magnetic materials began in 1985 with an attempt to better understand the moments associated with the different iron sites in Nd Fe B. These 14 moments can be obtained from neutron diffraction studies, but we qUickly realized that iron-57 Mossbauer spectroscopy should lead to a better determination of these moments. However, it was also realized that the complex Mossbauer spectra obtained for these hard magnetic materials could not be easily understood without a broad knowledge of their various structural, electronic, and magnetic properties. Hence it seemed useful to the editors to bring together scientists and engineers to discuss, in a tutorial setting, the various properties of these and future hard magnetic materials. We believe the inclusion of engineers as well as scientists in these discussions was essential because the design of new magnetic materials depends very much upon the mode in which they are used in practical devices.
