Unparalleled in the breadth and depth of its coverage of all important aspects, this book systematically treats the electronic and magnetic properties of stoichiometric and non-stoichiometric cobaltites in both ordered and disordered phases. Authored by a pioneer and a rising star in the field, the monograph summarizes, organizes and streamlines the otherwise difficult-to-obtain information on this topic. An introductory chapter sets forth the crystal chemistry of cobalt oxides to lay the groundwork for an understanding of the complex phenomena observed in this materials class. Special emphasis is placed on a comprehensive discussion of cobaltite physical properties in different structural families.

Providing a thorough introduction to cobalt oxides from a chemical and physical viewpoint as a basis for understanding their intricacies, this is a must-have for both experienced researchers as well as entrants to the field.

Gathering leading specialists in the field of structure prediction, this book provides a unique view of this complex and rapidly developing field, reflecting the numerous viewpoints of the different authors. The book summarises the major achievements of the last few years and also discusses the challenges that are still remaining.

FROM THE CONTENTS: Introduction: the problem and some basic conceptsPeriodic-graph approaches in crystal structure predictionEnergy landscapes and structure prediction using basin-hoppingRandom and quasirandom sampling methodsPredicting solid compounds using simulated annealingSimulation of structural phase transitions in crystals: the metadynamics approachMinima Hopping MethodsEvolutionary Algorithms for Crystal Structure PredictionPathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular DynamicsAppendix "Blind Test" for Inorganic Structure Prediction

International Tables for Crystallography is the definitive resource and reference work for crystallography and structural science. Each of the eight volumes in the series contains articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials. Emphasis is given to symmetry, diffraction methods and techniques of crystal-structure determination, and the physical and chemical properties of crystals. The data are accompanied by discussions of theory, practical explanations and examples, all of which are useful for teaching. Volume D is concerned with the influence of symmetry on the physical and tensor properties of crystals and on their structural phase transitions. This role is very important in many different disciplines of the science of materials such as crystallography, elasticity, solid-state physics, magnetism, optics, ferroelectricity and mineralogy, and Volume D deals with all these aspects in a unified way. The volume is divided into 3 parts: Part 1: Introduces the mathematical properties of tensors and group representations and gives their independent components for each of the crystallographic groups. Part 2: Devoted to the symmetry aspects of excitations in reciprocal space: phonons, electrons, Raman scattering and Brillouin scattering. Part 3: Deals with the symmetry aspects of structural phase transitions and twinning. A prominent feature is the joint description of twinning and domain structures, which are usually presented in completely separate ways in handbooks of physics and mineralogy. Supplementary software is provided to support and enhance Chapters 1.1 and 1.2 for the determination of irreducible group representations and tensor components, and Part 3 on structural phase transitions. New to this edition: This second edition of Volume D features a new chapter (Chapter 1.11) on the tensorial properties of local crystal susceptibilities, by V. E. Dmitrienko, A. Kirfel and E. N. Ovchinnikova. This chapter describes the symmetry and physical phenomena that allow and restrict forbidden reflections excited at radiation energies close to the X-ray absorption edges of atoms. Reflections caused by magnetic scattering are also discussed. In Part 1, Chapters 1.1 (an introduction to the properties of tensors), 1.2 (on representations of crystallographic groups), 1.3 (elastic properties), 1.5 (magnetic properties) and 1.10 (on tensors in quasiperiodic structures) have been revised. In particular, Chapter 1.5 features a new section on multiferroics by M. Kenzelmann. Chapter 3.3 on twinning of crystals has been updated and new sections on the effect of twinning in reciprocal space and on the relations between twinning and domain structure have been added. Chapter 3.4 on domain structures has also been updated. More information on the series can be found at: http://it.iucr.org

Crystals are everywhere, from natural crystals (minerals) through the semiconductors and magnetic materials in electronic devices and computers or piezoelectric resonators at the heart of our quartz watches to electro-optical devices. Understanding them in depth is essential both for pure research and for their applications. This book provides a clear, thorough presentation of their symmetry, both at the microscopic space-group level and the macroscopic point-group level. The implications of the symmetry of crystals for their physical properties are then presented, together with their mathematical description in terms of tensors. The conditions on the symmetry of a crystal for a given property to exist then become clear, as does the symmetry of the property. The geometrical representation of tensor quantities or properties is presented, and its use in determining important relationships emphasized. An original feature of this book is that most chapters include exercises with complete solutions. This allows readers to test and improve their understanding of the material. The intended readership includes undergraduate and graduate students in materials science and materials-related aspects of electrical and optical engineering; researchers involved in the investigation of the physical properties of crystals and the design of applications based on crystal properties such as piezoelectricity, electro-optics, optical activity and all those involved in the characterization of the structural properties of materials.

This systematic and comprehensive monograph is devoted to parametric X-ray radiation (PXR). This radiation is generated by the motion of electrons inside a crystal, whereby the emitted photons are diffracted by the crystal and the radiation intensity critically depends on the parameters of the crystal structure. Nowadays PXR is the subject of numerous theoretical and experimental studies throughout the world. The first part of the book is a theoretical treatment of PXR, which includes a new approach to describe the radiation process in crystals. The second part is a survey of PXR experimental results and the possible applications of PXR as a tool for crystal structure analysis and a source of tunable X-ray radiation.

This book presents selected topics on processing and properties of ferroelectric materials that are currently the focus of attention in scientific and technical research. Ferro-piezoelectric ceramics are key materials in devices for many applications, such as automotive, healthcare and non-destructive testing. As they are polycrystalline, non-centrosymmetric materials, their piezoelectricity is induced by the so-called poling process. This is based on the principle of polarization reversal by the action of an electric field that characterizes the ferroelectric materials. This book was born with the aim of increasing the awareness of the multifunctionality of ferroelectric materials among different communities, such as researchers, electronic engineers, end-users and manufacturers, working on and with ferro-piezoelectric ceramic materials and devices which are based on them. The initiative to write this book comes from a well-established group of researchers at the Laboratories of Ferroelectric Materials, Materials Science Institute of Madrid (ICMM-CSIC). This group has been working in different areas concerning thin films and bulk ceramic materials since the mid-1980s. It is a partner of the Network of Excellence on Multifunctional and Integrated Piezoelectric Devices (MIND) of the EC, in which the European Institute of Piezoelectric Materials and Devices has its origin.

The first comprehensive textbook on the optical properties of photonic crystals. It deals not only with the properties of the radiation modes inside the crystals but also with their peculiar optical response to external fields. Has consistently been a good seller (sometimes best-seller) at Optical Society of America meetings. Important recent developments such as the enhancement of stimulated emission, second harmonic generation, quadrature-phase squeezing, and low-threshold lasing are also treated in detail and made understandable. Numerical methods are also emphasized. Provides both an introduction for graduate and undergraduate students and also key information for researchers in this field. The second edition features a new chapter on superfluorescence and updated text and references throughout.

This book by Lev M. Blinov is ideal to guide researchers from their very first encounter with liquid crystals to the level where they can perform independent experiments on liquid crystals with a thorough understanding of their behaviour also in relation to the theoretical framework. Liquid crystals can be found everywhere around us. They are used in virtually every display device, whether it is for domestic appliances of for specialized technological instruments. Their finely tunable optical properties make them suitable also for thermo-sensing and laser technologies. There are many monographs written by prominent scholars on the subject of liquid crystals. The majority of them presents the subject in great depth, sometimes focusing on a particular research aspect, and in general they require a significant level of prior knowledge. In contrast, this books aims at an audience of advanced undergraduate and graduate students in physics, chemistry and materials science. The book consists of three parts: the first part, on structure, starts from the fundamental principles underlying the structure of liquid crystals, their rich phase behaviour and the methods used to study them; the second part, on physical properties, emphasizes the influence of anisotropy on all aspects of liquid crystals behaviour; the third, focuses on electro-optics, the most important properties from the applications standpoint. This part covers only the main effects and illustrates the underlying principles in greater detail. Professor Lev M. Blinov has had a long carrier as an experimentalist. He made major contributions in the field of ferroelectric mesophases. In 1985 he received the USSR state prize for investigations of electro-optical effects in liquid crystals for spatial light modulators. In 1999 he was awarded the Frederiks medal of the Soviet Liquid Crystal Society and in 2000 he was honoured with the G. Gray silver medal of the British Liquid Crystal Society. He has held many visiting academic positions in universities and laboratories across Europe and in Japan.

X-ray diffraction crystallography for powder samples is a well-established and widely used method. It is applied to materials characterization to reveal the atomic scale structure of various substances in a variety of states. The book deals with fundamental properties of X-rays, geometry analysis of crystals, X-ray scattering and diffraction in polycrystalline samples and its application to the determination of the crystal structure. The reciprocal lattice and integrated diffraction intensity from crystals and symmetry analysis of crystals are explained. To learn the method of X-ray diffraction crystallography well and to be able to cope with the given subject, a certain number of exercises is presented in the book to calculate specific values for typical examples. This is particularly important for beginners in X-ray diffraction crystallography. One aim of this book is to offer guidance to solving the problems of 90 typical substances. For further convenience, 100 supplementary exercises are also provided with solutions. Some essential points with basic equations are summarized in each chapter, together with some relevant physical constants and the atomic scattering factors of the elements.

This handbook presents electronic structure data and tabulations of Slater-Koster parameters for the whole periodic table. This second edition presents data sets for all elements up to Z = 112, Copernicium, whereas the first edition contained only 53 elements.

In this new edition, results are given for the equation of state of the elements together with the parameters of a Birch fit, so that the reader can regenerate the results and derive additional information, such as Pressure-Volume relations and variation of Bulk Modulus with Pressure. For each element, in addition to the equation of state, the energy bands, densities of states and a set of tight-binding parameters is provided.

For a majority of elements, the tight-binding parameters are presented for both a two- and three-center approximation. For the hcp structure, new three-center tight-binding results are given. Other new material in this edition include: energy bands and densities of states of all rare-earth metals, a discussion of the McMillan-Gaspari-Gyorffy theories and a tabulation of the electron-ion interaction matrix elements. The evaluation of the Stoner criterion for ferromagnetism is examined and results are tabulated. This edition also contains two new appendices discussing the effects of spin-orbit interaction and a modified version of Harrison's tight-binding theory for metals which puts the theory on a quantitative basis.

This book focuses on the development of liquid crystal displays (LCDs) and liquid crystal materials (LCs) in Japan. The Committee of Organic Materials Research for Information Sciences of the Japan Society for the Promotion of Science (JSPS) planned the book to document essential LCD innovations and developments since the beginnings of the field-effect LCD technology in 1970. The book illustrates the remarkable effort and progress behind those flat, lightweight, and high-information-content LCDs that have become the indispensable human-machine interface for virtually all electronic devices. In contrast to other publications on this topic, the book illustrates the interdisciplinary character of the LCD technology and its crucial importance for technological progress of the field far beyond displays. It also gives insights into breakthrough innovations not revealed in other publications. Moreover, prospects for the development of LC research toward new fields of applications are provided. In line with its interdisciplinary character, the book targets researchers in basic science as well as engineers and researchers in industry.

"This book contains overviews on technologically important classes of glasses, their treatment to achieve desired properties, theoretical approaches for the description of structure-property relationships, and new concepts in the theoretical treatment of crystallization in glass-forming systems. It contains overviews about the state of the art and about specific features for the analysis and application of important classes of glass-forming systems, and describes new developments in theoretical interpretation by well-known glass scientists. Thus, the book offers comprehensive and abundant information that is difficult to come by or has not yet been made public." Edgar Dutra Zanotto (Center for Research, Technology and Education in Vitreous Materials, Brazil) Glass, written by a team of renowned researchers and experienced book authors in the field, presents general features of glasses and glass transitions. Different classes of glassforming systems, such as silicate glasses, metallic glasses, and polymers, are exemplified. In addition, the wide field of phase formation processes and their effect on glasses and their properties is studied both from a theoretical and experimental point of view.

Nuclear magnetic resonance spectroscopy, which has evolved only within the last 20 years, has become one of the very important tools in chemistry and physics. The literature on its theory and application has grown immensely and a comprehensive and adequate treatment of all branches by one author, or even by several, becomes increasingly difficult. This series is planned to present articles written by experts working in various fields of nuclear magnetic resonance spectroscopy, and will contain review articles as well as progress reports and original work, its main aim, however, is to fill a gap, existing in literature, by publishing articles written by specialists, which take the reader from the introductory stage to the latest development in the field. The editors are grateful to the authors for the time and effort spent in writing the articles, and for their invaluable cooperation. The Editors Contents P. Diehl and C. L. Khetrapal NMR Studies of Molecules Oriented in the Nematic Phase of Liquid Crystais......................................................... 1 R. G. Jones The Use of Symmetry in Nuclear Magnetic Resonance................. 97 NMR Studies of Molecules Oriented in the Nematic Phase of Liquid Crystals P. DIEHL and C. L. KHETRAPAL * Department of Physics, University of Basel, Switzerland Contents 1. Introduction . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 2. Liquid Crystals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 . . . . . . . . . . . . . . 2.1. Classification of Liquid Crystal Phases . . . . . . . . . . . . . . . . . . . . . . . 4 2.2. Theories of the Liquid Crystalline State . . . . . . . . . . . . . . . . . . . . . . 5 2.3. Nematic Phases . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6 3. Experimental . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7 1 4. Basic Theory (for I = I ). . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . 7 . .

The advances in and applications of x-ray and neutron crystallography form the essence of this new edition of this classic textbook, while maintaining the overall plan of the book that has been well received in the academic community since the first edition in 1977. X-ray crystallography is a universal tool for studying molecular structure, and the complementary nature of neutron diffraction crystallography permits the location of atomic species in crystals which are not easily revealed by X-ray techniques alone, such as hydrogen atoms or other light atoms in the presence of heavier atoms. Thus, a chapter discussing the practice of neutron diffraction techniques, with examples, broadens the scope of the text in a highly desirable way. As with previous editions, the book contains problems to illustrate the work of each chapter, and detailed solutions are provided. Mathematical procedures related to the material of the main body of the book are not discussed in detail, but are quoted where needed with references to standard mathematical texts. To address the computational aspect of crystallography, the suite of computer programs from the fourth edition has been revised and expanded. The programs enable the reader to participate fully in many of the aspects of x-ray crystallography discussed in the book. In particular, the program system XRAY* is interactive, and enables the reader to follow through, at the monitor screen, the computational techniques involved in single-crystal structure determination, albeit in two dimensions, with the data sets provided. Exercises for students can be found in the book, and solutions are available to instructors.

"Aperiodic Crystals" collects 37 selected papers from the scientific contributions presented at "Aperiodic" 2012 - theSeventh International Conference on Aperiodic Crystalsheld held in Cairns, Australia, 2-7 of September 2012.

The volume discusses state-of-the-art discoveries, new trends and applications of aperiodic crystals - including incommensurately modulated crystals, composite crystals, and quasicrystals - from a wide range of different perspectives. Starting with a general historical introduction to aperiodic crystals, the book proceeds to examine the complex mathematics of aperiodic long-range order, as well as the theoretical approaches aimed at understanding some of the unique properties and mechanisms underlying the existence of aperiodic crystals. The book then explores in detail such topics as complex metallic alloys, modulated structures, quasicrystals and their approximants, dynamics, disorder and defects in quasicrystals. It concludes with an analysis of quasicrystal surfaces and their properties.

By describing the latest research and the progress made on the structure determination of aperiodic crystals and the influence of this unique structure on their physical properties, this book represents a valuable resource to mathematicians, crystallographers, physicists, chemists, materials and surface scientists, and even architects and artists, interested in the fascinating nature of aperiodic crystals.

The interest of describing the ground state properties of a system in terms of one electron density (or its two spin components) is obvious, in particular due to the simple physical significance of this function. Recent experimental progress in diffraction made the measurement of charge and magnetization densities in crystalline solids possible, with an accuracy at least as good as theoretical accuracy. Theoretical developments of the many-body problem have proved the extreme importance of the one electron density function and presently, accurate methods of band structure determination become available. Parallel to the diffraction techniques, other domains of research (inelastic scattering, resonance, molecular spectroscopy) deal with quantities directly related to the one particle density. But the two types of studies do not interfere enough and one should obviously gain more information by interpreting all experiments that are related to the density together. It became necessary to have an International School that reviews the status of the art in the domain of "ELECTRON AND MAGNETIZATION DENSITIES IN MOLECULES AND CRYSTALS." This was made possible through the generous effort of N.A.T.O. 's Scientific Affairs Division, and I would specially thank Dr. T. KESTER, the head of this Division, for his help and competence. An Advanced Study Institute was thus held in ARLES, south France, from the 16th to the 31st of August 1978.

This work presents a snapshot of the state of the art of modern biomolecular crystallography, from crystallisation through structure determination and even interactive presentation on the web. Methods driving the latest automated structure determination pipelines are explained, as well as how to deal with problems such as crystal pathologies that still demand expert analysis. These methods are illustrated through their application to problems of great biological interest, such as the molecular machinery underlying the complement pathway, the mechanism of action of monoamine oxidase inhibitors, and the structure of the eukaryotic ribosome. Complementary approaches, such as neutron diffraction, small angle X-ray scattering, coherent diffraction and computational modelling, are also explored.

This work presents a snapshot of the state of the art of modern biomolecular crystallography, from crystallisation through structure determination and even interactive presentation on the web. Methods driving the latest automated structure determination pipelines are explained, as well as how to deal with problems such as crystal pathologies that still demand expert analysis. These methods are illustrated through their application to problems of great biological interest, such as the molecular machinery underlying the complement pathway, the mechanism of action of monoamine oxidase inhibitors, and the structure of the eukaryotic ribosome. Complementary approaches, such as neutron diffraction, small angle X-ray scattering, coherent diffraction and computational modelling, are also explored.

This monograph is not confined to mechanical twinning in the narrow sense (lattice reorientation in re- sponse to mechanical stress); it deals also with many effects related to mechanical twinning. such as formation of reoriented regions in response to high temperatures (martensite transformations. recrystallization twins). elec- tric fields (ferroelectric domains). and magnetiC fields (magnetic domains). Mechanical reorientation is discussed for classical twinning and also for an inhomogeneous distribution of residual stresses (irrational twinning. kinking. and so on). Mechanical twinning in the narrow sense (regular. symmetrical lattice reorientation in response to me- chanical stress) was for many years a specialist topic for mineralogists. petrographers. and crystallographers. Mineralogists and crystallographers carried out the study of the basic geometrical relationships in twinning; the principal names here are MUgge, Niggli. Johnsen. Reusch. Baumhauer. Churchman. Wallerant. Evans. and FriedeL The laws of mechanical twinning are now widely used in mineral identification and in elucidating the conditions of formation of rocks from the minerals they contain. The distribution of the twin bands in rock- forming minerals enables one to establish the later processes that have occurred in the rock. Mechanical twinning is discussed by geOlogiSts and petrologists in the analYSis of flow effects. The importance of mechanical twinning in the plastic deformation and rupture of crystalline solids was W stressed by Academician V. I. Vernadskii in 1897 and by Kirpicheva ina paper entitled WFatigue in Metals in 1914.

It is nonnal for the preface to explain the motivation behind the writing of the book. Since many good books dealing with the general theory of crystal defects already exist, a new book has to be especially justified, and here its main justification lies in its treatment of crystal line interfaces. About 1961, the work of the author, essentially based on the fundamental work of Professor F. C. Frank, started to branch away from the main flow of thought in this field and eventually led to a general geometrical theory which is presented as a whole for the first time in this book. Although nearly all that is presented has already been published in different journals and symposia, it might be difficult for the reader to follow that literature, as a new terminology and new methods of analysis had to be developed. Special emphasis is given to discussion and many diagrams are included in order that a clear view of the basic concepts be obtained. Intennediate summaries try to bring out the main points of the chapters. Instead of specific exercises, general suggestions for them are given. The part up to chapter 9 is considered more or less as introductory, so that the book can be studied without specific knowledge of crystals and crystal defects. The presentation of that part developed out of lectures given by the author at the Swiss Federal Institute of Technology (ETH) in Zurich."