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Author: Udo Schwingenschlögl
Publisher:
ISBN: 9783832505301
Category :
Languages : en
Pages : 0
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Book Description
In this thesis electronic structure calculations are applied to gain fundamental insight into physical mechanisms giving rise to specific material properties. The metal-insulator transitions of the vanadium Magneli phases VnO2n-1 are studied by identifying the relevant electronic states and analyzing their response to structural modifications. This investigation is based on a systematic understanding of the various crystal structures, including those of VO2 and V2O3. It is possible to study the relations between structural and electronic properties at the metal-insulator transitions of the latter oxides on a common basis. Similar crystal structures allow for the knowledge of the phase transitions in the vanadium oxides to be transferred to the titanium Magneli phases. Octahedral tiltings, as found in the ruthenates ACu3Ru4O12, are the most important class of structural distortions affecting perovskites. Analyzing the relationship between tiltings and electronic features paves the way for a universal picture of octahedral tilting. Furthermore, a family of quasi one-dimensional materials characterized by extraordinary magnetic properties is addressed. Motivated by band structure calculations for Ca3Co2O6 the related compounds Ca3CoRhO6 and Ca3FeRhO6 are investigated, allowing for insight into the details of the magnetic coupling. In der vorliegenden Dissertation werden Bandstrukturrechnungen eingesetzt, um Einblicke in physikalische Mechanismen zu erlangen, welche charakteristische Materialeigenschaften zur Folge haben. Zur Untersuchung der Metall-Isolator-Ubergange der Vanadium Magneli Phasen VnO2n-1 werden zuerst die relevanten elektronischen Zustande identifiziert und anschlieaend deren Reaktionen auf strukturelle Modifikationen analysiert. Dieses Vorgehen basiert auf einem systematischen Verstandnis der einzelnen Kristallstrukturen, einschliealich derjenigen von VO2 sowie V2O3. Es ist moglich die Beziehungen zwischen den strukturellen und elektronischen Eigenschaften am Metall-Isolator-Ubergang letztgenannter Oxide zu vergleichen. Ahnlichkeiten in der Kristallstruktur erlauben es, Erkenntnisse zu den Phasenubergangen der Vanadiumoxide auf die Titan Magneli Phasen zu ubertragen. Oktaederverkippungen, wie sie in den Ruthenaten ACu3Ru4O12 vorzufinden sind, bilden die wichtigste Klasse struktureller Verzerrungen der Perowskite. Eine detaillierte Analyse der Beziehungen zwischen solchen Verzerrungen und der elektronischen Struktur fuhrt zu einem umfassenden Verstandnis der zugrunde liegenden Mechanismen. Weiterhin wird eine neue Familie quasi-eindimensionaler Materialien mit ungewohnlichen magnetischen Eigenschaften betrachtet. Motiviert durch Bandstrukturrechnungen fur den Vertreter Ca3CoO6 gilt das Interesse den Verbindungen Ca3CoRhO6 sowie Ca3FeRhO6. Eine vergleichende Untersuchung dieser Substanzen gestattet Einblicke in die Details der magnetischen Kopplung.
Author: Udo Schwingenschlögl
Publisher:
ISBN: 9783832505301
Category :
Languages : en
Pages : 0
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Book Description
In this thesis electronic structure calculations are applied to gain fundamental insight into physical mechanisms giving rise to specific material properties. The metal-insulator transitions of the vanadium Magneli phases VnO2n-1 are studied by identifying the relevant electronic states and analyzing their response to structural modifications. This investigation is based on a systematic understanding of the various crystal structures, including those of VO2 and V2O3. It is possible to study the relations between structural and electronic properties at the metal-insulator transitions of the latter oxides on a common basis. Similar crystal structures allow for the knowledge of the phase transitions in the vanadium oxides to be transferred to the titanium Magneli phases. Octahedral tiltings, as found in the ruthenates ACu3Ru4O12, are the most important class of structural distortions affecting perovskites. Analyzing the relationship between tiltings and electronic features paves the way for a universal picture of octahedral tilting. Furthermore, a family of quasi one-dimensional materials characterized by extraordinary magnetic properties is addressed. Motivated by band structure calculations for Ca3Co2O6 the related compounds Ca3CoRhO6 and Ca3FeRhO6 are investigated, allowing for insight into the details of the magnetic coupling. In der vorliegenden Dissertation werden Bandstrukturrechnungen eingesetzt, um Einblicke in physikalische Mechanismen zu erlangen, welche charakteristische Materialeigenschaften zur Folge haben. Zur Untersuchung der Metall-Isolator-Ubergange der Vanadium Magneli Phasen VnO2n-1 werden zuerst die relevanten elektronischen Zustande identifiziert und anschlieaend deren Reaktionen auf strukturelle Modifikationen analysiert. Dieses Vorgehen basiert auf einem systematischen Verstandnis der einzelnen Kristallstrukturen, einschliealich derjenigen von VO2 sowie V2O3. Es ist moglich die Beziehungen zwischen den strukturellen und elektronischen Eigenschaften am Metall-Isolator-Ubergang letztgenannter Oxide zu vergleichen. Ahnlichkeiten in der Kristallstruktur erlauben es, Erkenntnisse zu den Phasenubergangen der Vanadiumoxide auf die Titan Magneli Phasen zu ubertragen. Oktaederverkippungen, wie sie in den Ruthenaten ACu3Ru4O12 vorzufinden sind, bilden die wichtigste Klasse struktureller Verzerrungen der Perowskite. Eine detaillierte Analyse der Beziehungen zwischen solchen Verzerrungen und der elektronischen Struktur fuhrt zu einem umfassenden Verstandnis der zugrunde liegenden Mechanismen. Weiterhin wird eine neue Familie quasi-eindimensionaler Materialien mit ungewohnlichen magnetischen Eigenschaften betrachtet. Motiviert durch Bandstrukturrechnungen fur den Vertreter Ca3CoO6 gilt das Interesse den Verbindungen Ca3CoRhO6 sowie Ca3FeRhO6. Eine vergleichende Untersuchung dieser Substanzen gestattet Einblicke in die Details der magnetischen Kopplung.
Author: P.A. Cox
Publisher: Oxford University Press
ISBN: 0199588945
Category : Science
Languages : en
Pages : 295
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Book Description
Transition metal oxides form a series of compounds with a uniquely wide range of electronic properties. The main aim of this book is to describe the varied electronic behaviour shown by transition metal oxides, and to discuss the different types of theoretical models that have been proposed to interpret this behaviour.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 632
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Book Description
Author: Julie Elizabeth Millburn
Publisher:
ISBN:
Category : Transition metal oxides
Languages : en
Pages : 0
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Book Description
Author: Gang Cao
Publisher: World Scientific
ISBN: 9814374865
Category : Science
Languages : en
Pages : 328
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Book Description
This book is aimed at advanced undergraduates, graduate students and other researchers who possess an introductory background in materials physics and/or chemistry, and an interest in the physical and chemical properties of novel materials, especially transition metal oxides.New materials often exhibit novel phenomena of great fundamental and technological importance. Contributing authors review the structural, physical and chemical properties of notable 4d- and 5d-transition metal oxides discovered over the last 10 years. These materials exhibit extraordinary physical properties that differ significantly from those of the heavily studied 3d-transition metal oxides, mainly due to the relatively strong influence of the spin-orbit interaction and orbital order in 4d- and 5d materials. The immense growth in publications addressing the physical properties of these novel materials underlines the need to document recent advances and the current state of this field. This book includes overviews of the current experimental situation concerning these materials.
Author: H.H. Kung
Publisher: Elsevier
ISBN: 0080887422
Category : Science
Languages : en
Pages : 299
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Book Description
In this book the author presents an up-to-date summary of existing information on the structure, electronic properties, chemistry and catalytic properties of transition metal oxides. The subjects covered in the book can be divided into three sections. The first (chapters 1 to 3) covers the structural, physical, magnetic, and electronic properties of transition metal oxides. Although the emphasis is on surface properties, relevant bulk properties are also discussed. The second section (chapters 4 to 7) covers surface chemical properties. It includes topics that describe the importance of surface coordinative unsaturation in adsorption, the formation of surface acidity and the role of acidity in determining surface chemical properties, the nature and reactivities of adsorbed oxygen, and the surface chemistry in the reduction of oxides. The third section (chapters 8 to 14) is on the catalytic properties. Various catalytic reactions including decomposition, hydrogenation, isomerization, metathesis, selective oxidation, and reactions involving carbon oxides are discussed. Emphasis is placed more on reaction mechanisms and the role of catalysts than on kinetics and processes. Chapters on the preparation of oxide catalysts and on photo-assisted processes are also included. Whenever appropriate, relationships between various topics are indicated. Written for surface physicists, chemists, and catalytic engineers, the book will serve as a useful source of information for investigators and as a comprehensive overview of the subject for graduate students.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 492
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Book Description
Author: Duncan W. Bruce
Publisher: John Wiley & Sons
ISBN: 1119972949
Category : Technology & Engineering
Languages : en
Pages : 413
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Book Description
Functional oxides have a wide variety of applications in the electronic industry. The discovery of new metal oxides with interesting and useful properties continues to drive much research in chemistry, physics, and materials science. In Functional Oxides five topical areas have been selected to illustrate the importance of metal oxides in modern materials chemistry: Noncentrosymmetric Inorganic Oxide Materials Geometrically Frustrated Magnetic Materials Lithium Ion Conduction in Oxides Thermoelectric Oxides Transition Metal Oxides - Magnetoresistance and Half-Metallicity The contents highlight structural chemistry, magnetic and electronic properties, ionic conduction and other emerging areas of importance, such as thermoelectricity and spintronics. Functional Oxides covers these complex concepts in a clear and accessible manner providing an excellent introduction to this broad subject area.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
Transition metal oxides have proven to be a fertile research area for condensed matter physicists due to the fascinating array of superconducting, magnetic and electronic properties they exhibit. A particular resurgence of intense activity in investigating the properties of these systems followed the discovery of high temperature superconductivity in the cuprates, colossal magnetoresistance in the manganites, ferroelectricity in the cobaltites and simultaneous ferroelectric and ferromagnetic ordering in the manganites. These diverse properties of transition metal compounds arise due to the presence of strong electron-electron interactions within the transition element 3d states. Indeed, it is the competition between the localizing effects of such interactions and the comparable hopping strengths driving the system towards delocalization, that is responsible for these wide spectrum of interesting properties. In terms of theoretical and fundamental issues, electronic structure of transition metal oxides play a most important role, providing a testing ground for new many-body theoretical approaches treating the correlation problem at various levels of approximations. In addition to this rich spectrum of properties, metal-insulator transitions often occur and can even be coincident with structural or magnetic changes due to the strong coupling between charge, magnetic and lattice degrees of freedom. However, in spite of the immense activities in this area, the underlying phenomena is not yet completely understood. A careful investigation of the electronic structure of these systems will help in the microscopic understanding of these and photoelectron spectroscopy has been established as the most powerful tool for investigating the electronic structures of these systems. In this thesis we investigate the electronic structures of some of these transition metal oxides and the metal-insulator transition as a function of electron correlation strength and doping of charge car.
Author: Vsevolod F. Kiselev
Publisher: Springer Science & Business Media
ISBN: 3642738877
Category : Technology & Engineering
Languages : en
Pages : 453
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Book Description
This book deals with adsorption and catalysis on the surface of transition elements and their compounds, many of which are in teresting because of their particular electronic structure. The authors have worked through a vast body of experimental evi dence on the structure and properties of surfaces of transition metals and relevant oxides. Consideration is given mostly to simple (as opposed to mixed) oxides of transition elements, to common metals and to the adsorption of simple gases. A great deal of attention is paid to the nature of active surface sites responsible for chemisorption and catalytic transformations. The description relies mainly on the simplified ligand-field theory, which, however, proves quite satisfactory for predicting the adsorptive and catalytic activity of species. In many cases simple systems were explored with the aid of novel techniques, and it is only for such systems that the mechanism of the ele mentary act of adsorption and catalysis can be given adequate treatment. The present monograph has emerged from our earlier work in Russian, which appeared in the Khimiya Publishing House (Mos cow) in 1981. This English edition has, however, been revised completely to broaden its scope and to include more recent a chievements. For fruitful discussions the authors are grateful to A.A.
