Structure-property Relationships of Oxide Surfaces and Interfaces PDF Download

Author:
Publisher:
ISBN:
Category : Interfaces (Physical sciences)
Languages : en
Pages : 0

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Author: Iflah Laraib
Publisher:
ISBN:
Category :
Languages : en
Pages : 125

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Finally, we analyze the performance of different functionals in describing the electronic structure of several metal oxides, focusing on band gap, ionization potential (IP), and electron affinity (EA). We employ methods that go beyond the semi(local) approximations in density functional theory to inspect how ionization potentials and electron affinities are corrected, discussing in particular the performance of the meta-GGA SCAN, DFT+U, and hybrid functionals in the description of some representative semiconductors, band insulators, and Mott insulators, by comparing with available experimental data. We find that with a careful choice of U, DFT+U does correct band gaps in most cases, however, it often leads to wrong descriptions of IP and EA; whereas the screened hybrid functional of Heyd-Scuseria-Ernzerhof with appropriate mixing parameter, leads to accurate description of IP and EA in most cases. Our work indicates that interpretations of widely used high-throughput screening of materials for catalysis, photovoltaics, or batteries (where IP and EA, and band gaps are crucial parameters) based on the computationally inexpensive DFT+U method should be taken with great care.

Author: Speranta Tanasescu
Publisher: BoD – Books on Demand
ISBN: 1789854512
Category : Science
Languages : en
Pages : 104

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Book Description
The interrelation among composition, microstructure, and properties of stoichiometric and nonstoichiometric compounds is a major field of research for both scientific and technological reasons. As such, this book focuses on metal oxides, which present a large diversity of electrical, magnetic, optical, optoelectronic, thermal, electrochemical, and catalytic properties, making them suitable for a wide range of applications. By bringing together scientific contributions with special emphasis on the interrelations between materials chemistry, processing, microstructures, and properties of stoichiometric and nonstoichiometric metal oxides, this book highlights the importance of tightly integrating high-throughput experiments (including both synthesis and characterization) and efficient and robust theory for the design of advanced materials.

Author: Richard J. D. Tilley
Publisher: John Wiley & Sons
ISBN: 1118935632
Category : Technology & Engineering
Languages : en
Pages : 328

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Uniquely describes both the crystallography and properties of perovskite related materials. Practical applications in solar cells, microelectronics and telecommunications Interdisciplinary topic drawing on materials science, chemistry, physics, and geology Contains problems and answers to enhance knowledge retention

Author: Jack Y. Zhang
Publisher:
ISBN: 9781369146899
Category :
Languages : en
Pages : 180

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Perovskite oxides remain a material class with properties that can be difficult to predict. Strong electron correlations, coupling between electron, lattice, spin and orbital degrees of freedoms, combined with the versatility of the structure itself, result in a wide range of properties, with unique emergent phenomena that occur only at heterointerfaces. Structure plays an especially important role in determining the properties of perovskite oxides. Small distortions in the lattice, particularly rotations or tilts of the oxygen octahedra, can have large effects on the material's electrical and magnetic properties. One way we can tune these rotations is by growing thin film heterostructures, allowing us to tailor the properties of these materials in ways not possible in the bulk. Therefore, determining the local atomic structure in these films is critical for understanding the structure-property relationships, and the origin of any emergent behavior that may exist at an interface.

Author:
Publisher:
ISBN:
Category : Interfaces (Physical sciences)
Languages : en
Pages : 248

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Author: Thomas Vogt
Publisher: World Scientific
ISBN: 9813278595
Category : Science
Languages : en
Pages : 238

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Chapter contribution from John B Goodenough, Nobel Laureate in Chemistry 2019.This book provides a unique look at the chemistry and properties of complex metal oxides from the perspectives of some of the most active researchers on this class of materials. Applications of complex oxide materials are highly varied. Topics reviewed in this volume include solid-state battery research, the chemistry of transparent conductors, ternary uranium oxides, magnetic perovskites, non-linear optical materials, complex molybdenum-vanadium bronzes and other complex materials used in selective oxidation catalysis. It is written to serve as an introduction to the subject for and those beginning to work on these materials, particularly new graduate students.

Author: Materials Research Society. Meeting
Publisher:
ISBN:
Category : Technology & Engineering
Languages : en
Pages : 248

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Book Description
Because surfaces and interfaces found in oxide systems are strikingly complex, they can only be fully understood when examined at an atomic level. Yet for the materials scientist, such understanding is of paramount importance since future technological advances require it. This book, the second in a new series from the Materials Research Society, addresses structure-property relationships in these systems. Compared to the first proceedings, here we see a shift towards less well-defined materials that often more closely resemble reality, and an increasing effort to study these phenomena using in situ techniques. Of particular interest are discussions on the dynamical evolution of surface structure and relationships between the structure of surfaces, their stoichiometry and the distribution of bulk dislocations, which in turn can control the growth and retraction of islands and pits. Modeling and characterization of thin intergranular films, with a focus on how these films influence the properties of so many ceramic materials, are also addressed.

Author: C. Barry Carter
Publisher: Cambridge University Press
ISBN: 9781107412309
Category : Technology & Engineering
Languages : en
Pages : 344

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Computer modeling has reached a new level of sophistication, where it can be used to predict the structure and energy of interfaces in oxides. Nowhere is this activity more important than in these ceramic materials, where more applications are being discovered but the fundamental properties are often poorly known or not known at all. As more multicomponent oxides are exploited for their novel properties, both the experimentalist and the modeler will be challenged to predict or explain the behavior of these materials under a wide range of conditions. This book focuses on the interfaces of oxide-based materials. The areas of composite materials, materials synthesis, microscopy, defect chemistry and structure, nanomaterials technologies, thin-film synthesis and characterization, computer modeling, structural characterization and properties measurement of surfaces and internal interfaces are featured together with advances in computer modeling of oxide interfaces. A series on structural characterization of surfaces and interfaces utilizing advanced microscopic techniques is also provided, as is a series on the measurement of properties of real interfaces (diffusion, mechanical, electrical and magnetic).

Author: Alvin J. Gatimu
Publisher:
ISBN:
Category : Thermoelectric materials
Languages : en
Pages : 190

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Book Description
Oxide materials exhibit a wide variety of structures and properties. In particular, transition metal oxides tend to be highly stable while exhibiting a wide range of properties that can be used for numerous applications. This work focuses on investigating how the structures' of 4d and 5d transition metal oxides influences their properties. Specifically oxides of Ru, Rh and Ir were investigated. A complete solid solution was found between isostructural Pb3Mn--O15 and Pb3Rh--O15. Pb3Rh--O15 shows a Verwey-type transition at 185 K. This transition remains with a 3 % substitution of Mn for Rh but disappears with a 4 % substitution of Mn for Rh. The structure was found to expand in the direction perpendicular to the layers of the structure, which is the c-axis, despite a contracting unit cell. Bi for Pb substitution in Pb3Mn--O15 was found to be limited as compared to in Pb3Rh--O15. Alkali metal substitution on the A-site of the orthorhombic perovskite SrRuO3 showed only low substitution levels were possible. Nonetheless, the substituted phases showed decreased ferromagnetic Curie temperatures, increased electrical resisitivity and relatively unchanged Seebeck coefficients. Thermoelectric studies of Sr[subscript 2-x]La[subscript x]CoRuO6 perovskite phases showed Sr1.1La0.9CoRuO6 with the best thermoelectric performance. This system showed possible correlations between cation ordering on the B-site and the charge carrier transport. A similar thermoelectric study of (RhV)[subscript 1+x]Ti[subscript 1-2x]O6 phases crystallizing in a disordered trirutile structure was done. Electron carriers were found to be dominant and dependent on Ti content. The electron carriers appear to become diminished at higher temperatures. Sr2IrO4 crystallizes in a K2NiF4-type structure. Effects of Ti, Fe and Co substitution for Ir were investigated. A complete Sr2Ir[subscript 1-x]Ti[subscript x]O4 solid solution was synthesized and characterized while limited solubility was found for Fe and Co substitutions. All substitutions showed a decrease in the c-cell parameter coupled with a decrease in octahedral tilting. All substitutions also showed a decrease in magnetic susceptibility and an increase in the paramagnetic effective moment was observed for Co and Fe doped samples. An incomplete solid solution was formed for Sr2Ti[subscript 1-x]Rh[subscript x]O4 phases; however effects of increased octahedral tilting with higher Rh content were observed.