This book is intended as an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The first part explains how to use computer algebra for applications in solid-state simulation, based on the GAP computer algebra package. Computer algebra enables us to easily obtain various group theoretical properties, such as the representations, character tables, and subgroups. Furthermore it offers a new perspective on material design, which could be executed in a mathematically rigorous and systematic way. The second part then analyzes the relation between the structural symmetry and the electronic structure in C60 (as an example of a system without periodicity). The principal object of the study was to illustrate the hierarchical change in the quantum-physical properties of the molecule, which correlates to the reduction in the symmetry (as it descends down in the ladder of subgroups). The book also presents the computation of the vibrational modes of the C60 by means of the computer algebra. In order to serve the common interests of researchers, the details of the computations (the required initial data and the small programs developed for the purpose) are explained in as much detail as possible.

This book is an up-to-date survey of the major optical characterization techniques for thin solid films. Emphasis is placed on practicability of the various approaches. Relevant fundamentals are briefly reviewed before demonstrating the application of these techniques to practically relevant research and development topics. The book is written by international top experts, all of whom are involved in industrial research and development projects.

This book describes fundamental theory and recent advances of sum frequency generation (SFG) spectroscopy. SFG spectroscopy is widely used as a powerful tool of surface characterization, although theoretical interpretation of the obtained spectra has been a major bottleneck for most users. Recent advances in SFG theory have brought about a breakthrough in the analysis methods beyond conventional empirical ones, and molecular dynamics (MD) simulation of SFG spectroscopy allows for simultaneous understanding of observed spectra and interface structure in unprecedented detail. This book explains these recently understood theoretical aspects of SFG spectroscopy by the major developer of the theory. The theoretical topics are treated at basic levels for undergraduate students and are described in relation to computational chemistry, such as molecular modeling and MD simulation, toward close collaboration of SFG spectroscopy and computational chemistry in the near future.

This book concisely illustrates the techniques of major surface analysis and their applications to a few key examples. Surfaces play crucial roles in various interfacial processes, and their electronic/geometric structures rule the physical/chemical properties. In the last several decades, various techniques for surface analysis have been developed in conjunction with advances in optics, electronics, and quantum beams. This book provides a useful resource for a wide range of scientists and engineers from students to professionals in understanding the main points of each technique, such as principles, capabilities and requirements, at a glance. It is a contemporary encyclopedia for selecting the appropriate method depending on the reader's purpose.

Mass Spectrometry: Principles and Applications, Third Edition

Edmond de Hoffmann, "UniversitAA(c) Catholique de Louvain, Belgium" and Vincent Stroobant, "Ludwig Institute for Cancer Research, Brussels Branch, Belgium."

"Mass Spectrometry, Third Edition" provides students with a complete overview of the principles, theories and key applications of modern mass spectrometry. Extensively revised and updated, the third edition of this successful textbook focuses on recent developments in techniques and applications. All instrumental aspects of mass spectrometry are clearly and concisely described. Emphasis is placed throughout the text on practical application examples. As with previous editions, it contains numerous tables of useful data, references and a series of exercises of increasing difficulty to encourage student understanding.

Provides a complete overview of the principles, theories and applications of modern mass spectrometry

An extensive revision and update including: increased coverage of MALDI and ESI, resolution and mass accuracy and activation of ions

New material about instruments such as linear traps, Orbitrap, TOF/TOF, hybrid instruments, and about new atmospheric ionisation techniques such as APPI, DESI, DART. The range of applications has been expanded and newer methods such as metabolome are included

Contains numerous examples and exercises to encourage student understanding

"Mass Spectrometry: Principles and Applications, Third Edition" will prove invaluable to undergraduates and postgraduates using this technique in departments of chemistry, biochemistry, medicine, pharmacology, agriculture, materials science and food science. It will alsoappeal to researchers looking for an overview of the latest techniques and developments.

This book focuses on the widely used experimental techniques available for the structural, morphological, and spectroscopic characterization of materials. Recent developments in a wide range of experimental techniques and their application to the quantification of materials properties are an essential side of this book. Moreover, it provides concise but thorough coverage of the practical and theoretical aspects of the analytical techniques used to characterize a wide variety of functional nanomaterials. The book provides an overview of widely used characterization techniques for a broad audience: from beginners and graduate students, to advanced specialists in both academia and industry.

This thesis presents detailed mechanistic studies on a series of important C-H activation reactions using combined computational methods and mass spectrometry experiments. It also provides guidance on the design and improvement of catalysts and ligands. The reactions investigated include: (i) a nitrile-containing template-assisted meta-selective C-H activation, (ii) Pd/mono-N-protected amino acid (MPAA) catalyzed meta-selective C-H activation, (iii) Pd/MPAA catalyzed asymmetric C-H activation reactions, and (iv) Cu-catalyzed sp3 C-H cross-dehydrogenative-coupling reaction. The book reports on a novel dimeric Pd-M (M = Pd or Ag) model for reaction (i), which successfully explains the meta-selectivity observed experimentally. For reaction (ii), with a combined DFT/MS method, the author successfully reveals the roles of MPAA ligands and a new C-H activation mechanism, which accounts for the improved reactivity and high meta-selectivity and opens new avenues for ligand design. She subsequently applies ion-mobility mass spectrometry to capture and separate the [Pd(MPAA)(substrate)] complex at different stages for the first time, providing support for the internal-base model for reaction (iii). Employing DFT studies, she then establishes a chirality relay model that can be widely applied to MPAA-assisted asymmetric C-H activation reactions. Lastly, for reaction (iv) the author conducts detailed computational studies on several plausible pathways for Cu/O2 and Cu/TBHP systems and finds a reliable method for calculating the single electron transfer (SET) process on the basis of benchmark studies.

This book provides microscopic insights into chemical properties of NO on metal surfaces. NO/metal systems have been studied intensively to understand heterogeneous catalysis to detox exhaust NOx gas. The identification and componential analysis of various and mixed chemical species of NO adsorbed onto the surfaces have been significant challenges faced by conventional experimental techniques, such as vibrational spectroscopies. The author investigated "individual" NO molecules on Cu surfaces using low-temperature scanning tunneling microscopy (STM). STM not only provides information on the geometric, electronic, and vibrational properties at the single-molecule level; it is also able to manipulate molecules on surfaces to induce chemical reaction. Exploiting those techniques, the author chemically identified individual NO-related species on the surfaces and discovered new reaction processes for NO reduction, which provides microscopic insights into the catalytic mechanisms. The author also visualized wave functions of electrons in a valence orbital of NO and demonstrated that the wave functions are modified by the formation of covalent bonding or hydrogen bonding. This is, namely, "the visualization of quantum mechanics in real space," which is certainly worth reading. Furthermore, the book demonstrates that direct observation of valence orbitals helps to elucidate the reactivity of molecules adsorbed onto surfaces. This innovative approach to studying molecular properties will contribute to further development of STM and its related methods.

This thesis experimentally demonstrates the much discussed electronic charge-glass states in solids. It focuses on quasi-two-dimensional organic conductors of the -(BEDT-TTF)2X family, which form anisotropic triangular lattices, and examines their electronic properties using various measurements: resistivity, time-resolved electric transport, X-ray diffraction analysis, and nuclear magnetic resonance spectroscopy. The hallmark of the charge glass caused by geometrical frustration of lattice structure for those materials is successfully observed for the first time. The thesis provides new insights into the exotic properties of matter driven by strong electron correlations and crystalline frustration. The introduction enables beginners to understand fundamentals of the charge-glass states and the organic-conductor family -(BEDT-TTF)2X. The comprehensive and detailed descriptions of the experimental demonstration make this a valuable resource.

This book suggests a new common approach to the study of resonance energy transport based on the recently developed concept of Limiting Phase Trajectories (LPTs), presenting applications of the approach to significant nonlinear problems from different fields of physics and mechanics. In order to highlight the novelty and perspectives of the developed approach, it places the LPT concept in the context of dynamical phenomena related to the energy transfer problems and applies the theory to numerous problems of practical importance. This approach leads to the conclusion that strongly nonstationary resonance processes in nonlinear oscillator arrays and nanostructures are characterized either by maximum possible energy exchange between the clusters of oscillators (coherence domains) or by maximum energy transfer from an external source of energy to the chain. The trajectories corresponding to these processes are referred to as LPTs. The development and the use of the LPTs concept a re motivated by the fact that non-stationary processes in a broad variety of finite-dimensional physical models are beyond the well-known paradigm of nonlinear normal modes (NNMs), which is fully justified either for stationary processes or for nonstationary non-resonance processes described exactly or approximately by the combinations of the non-resonant normal modes. Thus, the role of LPTs in understanding and analyzing of intense resonance energy transfer is similar to the role of NNMs for the stationary processes. The book is a valuable resource for engineers needing to deal effectively with the problems arising in the fields of mechanical and physical applications, when the natural physical model is quite complicated. At the same time, the mathematical analysis means that it is of interest to researchers working on the theory and numerical investigation of nonlinear oscillations.

This book presents methodological and application research in detecting cellular and molecular biophysical properties based on atomic force microscopy (AFM) nanorobotics. Series methods for in situ label-free visualizing and quantifying the multiple physical properties of single cells and single molecules were developed, including immobilization strategies for observing fine structures of living cells, measurements of single-cell mechanics, force recognition of molecular interactions, and mapping protein organizations on cell surface. The biomedical applications of these methods in clinical lymphoma treatments were explored in detail, including primary sample preparation, cancer cell recognition, AFM detection and data analysis. Future directions about the biomedical applications of AFM are also given.

This book summarizes the most recent and compelling experimental results for complex oxide interfaces. The results of this book were obtained with the cutting-edge photoemission technique at highest energy resolution. Due to their fascinating properties for new-generation electronic devices and the challenge of investigating buried regions, the book chiefly focuses on complex oxide interfaces. The crucial feature of exploring buried interfaces is the use of soft X-ray angle-resolved photoemission spectroscopy (ARPES) operating on the energy range of a few hundred eV to increase the photoelectron mean free path, enabling the photons to penetrate through the top layers - in contrast to conventional ultraviolet (UV)-ARPES techniques. The results presented here, achieved by different research groups around the world, are summarized in a clearly structured way and discussed in comparison with other photoemission spectroscopy techniques and other oxide materials. They are complemented and supported by the most recent theoretical calculations as well as results of complementary experimental techniques including electron transport and inelastic resonant X-ray scattering.

This thesis reports a major breakthrough in discovering the superconducting mechanism in CeCoIn5, the "hydrogen atom" among heavy fermion compounds. By developing a novel theoretical formalism, the study described herein succeeded in extracting the crucial missing element of superconducting pairing interaction from scanning tunneling spectroscopy experiments. This breakthrough provides a theoretical explanation for a series of puzzling experimental observations, demonstrating that strong magnetic interactions provide the quantum glue for unconventional superconductivity. Additional insight into the complex properties of strongly correlated and topological materials was provided by investigating their non-equilibrium charge and spin transport properties. The findings demonstrate that the interplay of magnetism and disorder with strong correlations or topology leads to complex and novel behavior that can be exploited to create the next generation of spin electronics and quantum computing devices.

This open access book brings out the state of the art on how informatics-based tools are used and expected to be used in nanomaterials research. There has been great progress in the area in which "big-data" generated by experiments or computations are fully utilized to accelerate discovery of new materials, key factors, and design rules. Data-intensive approaches play indispensable roles in advanced materials characterization. "Materials informatics" is the central paradigm in the new trend. "Nanoinformatics" is its essential subset, which focuses on nanostructures of materials such as surfaces, interfaces, dopants, and point defects, playing a critical role in determining materials properties. There have been significant advances in experimental and computational techniques to characterize individual atoms in nanostructures and to gain quantitative information. The collaboration of researchers in materials science and information science is growing actively and is creating a new trend in materials science and engineering.

This book provides a comprehensive introduction to ferroics and frustrated materials. Ferroics comprise a range of materials classes with functionalities such as magnetism, polarization, and orbital degrees of freedom and strain. Frustration, due to geometrical constraints, and disorder, due to chemical and/or structural inhomogeneities, can lead to glassy behavior, which has either been directly observed or inferred in a range of materials classes from model systems such as artificial spin ice, shape memory alloys, and ferroelectrics to electronically functional materials such as manganites. Interesting and unusual properties are found to be associated with these glasses and have potential for novel applications. Just as in prototypical spin glass and structural glasses, the elements of frustration and disorder lead to non-ergodocity, history dependence, frequency dependent relaxation behavior, and the presence of inhomogeneous nano clusters or domains. In addition, there are new states of matter, such as spin ice; however, it is still an open question as to whether these systems belong to the same family or universality class. The purpose of this work is to collect in a single volume the range of materials systems with differing functionalities that show many of the common characteristics of geometrical frustration, where interacting degrees of freedom do not fit in a lattice or medium, and glassy behavior is accompanied by additional presence of disorder. The chapters are written by experts in their fields and span experiment and theory, as well as simulations. Frustrated Materials and Ferroic Glasses will be of interest to a wide range of readers in condensed matter physics and materials science.

This book presents a self-contained derivation of van der Waals and Casimir type dispersion forces, covering the interactions between two atoms but also between microscopic, mesoscopic, and macroscopic objects of various shapes and materials. It also presents detailed and general prescriptions for finding the normal modes and the interactions in layered systems of planar, spherical and cylindrical types, with two-dimensional sheets, such as graphene incorporated in the formalism. A detailed derivation of the van der Waals force and Casimir-Polder force between two polarizable atoms serves as the starting point for the discussion of forces: Dispersion forces, of van der Waals and Casimir type, act on bodies of all size, from atoms up to macroscopic objects. The smaller the object the more these forces dominate and as a result they play a key role in modern nanotechnology through effects such as stiction. They show up in almost all fields of science, including physics, chemistry, biology, medicine, and even cosmology. Written by a condensed matter physicist in the language of condensed matter physics, the book shows readers how to obtain the electromagnetic normal modes, which for metallic systems, is especially useful in the field of plasmonics.

This book focuses on the most recent, relevant, comprehensive and significant aspects in the well-established multidisciplinary field Laboratory Astrophysics. It focuses on astrophysical environments, which include asteroids, comets, the interstellar medium, and circumstellar and circumplanetary regions. Its scope lies between physics and chemistry, since it explores physical properties of the gas, ice, and dust present in those systems, as well as chemical reactions occurring in the gas phase, the bare dust surface, or in the ice bulk and its surface. Each chapter provides the necessary mathematical background to understand the subject, followed by a case study of the corresponding system. The book provides adequate material to help interpret the observations, or the computer models of astrophysical environments. It introduces and describes the use of spectroscopic tools for laboratory astrophysics. This book is mainly addressed to PhD graduates working in this field or observers and modelers searching for information on ice and dust processes.

This book emphasizes the use of four complex plane formalisms (impedance, admittance, complex capacitance, and modulus) in a simultaneous fashion. The purpose of employing these complex planes for handling semicircular relaxation using a single set of measured impedance data (ac small-signal electrical data) is highly underscored. The current literature demonstrates the importance of template version of impedance plot whereas this book reflects the advantage of using concurrent four complex plane plots for the same data. This approach allows extraction of a meaningful equivalent circuit model attributing to possible interpretations via potential polarizations and operative mechanisms for the investigated material system. Thus, this book supersedes the limitations of the impedance plot, and intends to serve a broader community of scientific and technical professionals better for their solid and liquid systems. This book addresses the following highlighted contents for the measured data but not limited to the: - (1) Lumped Parameter/Complex Plane Analysis (LP/CPA) in conjunction with the Bode plots; (2) Equivalent circuit model (ECM) derived from the LP/CPA; (3) Underlying Operative Mechanisms along with the possible interpretations; (4) Ideal (Debye) and non-ideal (non-Debye) relaxations; and (5) Data-Handling Criteria (DHC) using Complex Nonlinear Least Squares (CNLS) fitting procedures.

This thesis presents various characteristics of 122-type iron pnictide (FeSC) such as crystal and electronic structure, carrier-doping effect, and impurity-scattering effect, using transport, magnetization, specific heat, single-crystal X-ray diffraction, and optical spectral measurements. Most notably the measurement on the magnetic fluctuation in the material successfully explains already known unusual electronic properties, i.e., superconducting gap symmetry, anisotropy of in-plane resistivity in layered structure, and charge dynamics; and comparing them with those of normal phase, the controversial problems in FeSCs are eventually settled. The thesis provides broad coverage of the physics of FeSCs both in the normal and superconducting phase, and readers therefore benefit from the efficient up-to-date study of FeSCs in this thesis. An additional attraction is the detailed description of the experimental result critical for the controversial problems remaining since the discovery of FeSC in 2008, which helps readers follow up recent developments in superconductor research.

This new edition presents a unified description of these insulators from one to three dimensions based on the modified Dirac equation. It derives a series of solutions of the bound states near the boundary, and describes the current status of these solutions. Readers are introduced to topological invariants and their applications to a variety of systems from one-dimensional polyacetylene, to two-dimensional quantum spin Hall effect and p-wave superconductors, three-dimensional topological insulators and superconductors or superfluids, and topological Weyl semimetals, helping them to better understand this fascinating field. To reflect research advances in topological insulators, several parts of the book have been updated for the second edition, including: Spin-Triplet Superconductors, Superconductivity in Doped Topological Insulators, Detection of Majorana Fermions and so on. In particular, the book features a new chapter on Weyl semimetals, a topic that has attracted considerable attention and has already become a new hotpot of research in the community.

The most comprehensive resource available on the many applications of portable spectrometers, including material not found in any other published work Portable Spectroscopy and Spectrometry: Volume Two is an authoritative and up-to-date compendium of the diverse applications for portable spectrometers across numerous disciplines. Whereas Volume One focuses on the specific technologies of the portable spectrometers themselves, Volume Two explores the use of portable instruments in wide range of fields, including pharmaceutical development, clinical research, food analysis, forensic science, geology, astrobiology, cultural heritage and archaeology. Volume Two features contributions by a multidisciplinary team of experts with hands-on experience using portable instruments in their respective areas of expertise. Organized both by instrumentation type and by scientific or technical discipline, 21 detailed chapters cover various applications of portable ion mobility spectrometry (IMS), infrared and near-infrared (NIR) spectroscopy, Raman and x-ray fluorescence (XRF) spectroscopy, smartphone spectroscopy, and many others. Filling a significant gap in literature on the subject, the second volume of Portable Spectroscopy and Spectrometry Features a significant amount of content published for the first time, or not available in existing literature Brings together work by authors with assorted backgrounds and fields of study Discusses the central role of applications in portable instrument development Covers the algorithms, calibrations, and libraries that are of critical importance to successful applications of portable instruments Includes chapters on portable spectroscopy applications in areas such as the military, agriculture and feed, hazardous materials (HazMat), art conservation, and environmental science Portable Spectroscopy and Spectrometry: Volume Two is an indispensable resource for developers of portable instruments in universities, research institutes, instrument companies, civilian and government purchasers, trainers, operators of portable instruments, and educators and students in portable spectroscopy courses.

This book of Springer Proceedings in Geoarchaeology and Archaeological Mineralogy contains selected papers presented at the 7th Geoarchaeology Conference, which took place during October 19-23, 2020, at the South Urals Federal Research Center, Ural Branch of Russian Academy of Sciences, Miass, Russia. The Proceedings combine studies in archeometry, geoarchaeology, and ancient North Eurasian technologies, including paleometallurgy, stone tools investigation, past exploitation of geological resources, bioarchaeology, residue analysis, pottery, and lithics studies. This book also specializes in various non-organic materials, rocks, minerals, ores, and metals, especially copper and metallurgical slags. Many types of research also use modern analytical methods of isotopic, chemical, and mineralogical analysis to address the composition and structure of ancient materials and the technological practices of past human populations of modern Russia, Ukraine, Turkmenistan, Tajikistan, and Mongolia. This book is intended for archaeologists, historians, museum workers, and geologists, as well as students, researchers from other disciplines, and the general public interested in the interdisciplinary research in the field of archaeology and archaeological materials, strategies and techniques of past quarrying, mining, metallurgy and lithic technologies at different chronological periods in Eurasian steppe and adjacent forest zone.

This monograph presents fundamental aspects of modern spectral and other computational methods, which are not generally taught in traditional courses. It emphasizes concepts as errors, convergence, stability, order and efficiency applied to the solution of physical problems. The spectral methods consist in expanding the function to be calculated into a set of appropriate basis functions (generally orthogonal polynomials) and the respective expansion coefficients are obtained via collocation equations. The main advantage of these methods is that they simultaneously take into account all available information, rather only the information available at a limited number of mesh points. They require more complicated matrix equations than those obtained in finite difference methods. However, the elegance, speed, and accuracy of the spectral methods more than compensates for any such drawbacks. During the course of the monograph, the authors examine the usually rapid convergence of the spectral expansions and the improved accuracy that results when nonequispaced support points are used, in contrast to the equispaced points used in finite difference methods. In particular, they demonstrate the enhanced accuracy obtained in the solutionof integral equations. The monograph includes an informative introduction to old and new computational methods with numerous practical examples, while at the same time pointing out the errors that each of the available algorithms introduces into the specific solution. It is a valuable resource for undergraduate students as an introduction to the field and for graduate students wishing to compare the available computational methods. In addition, the work develops the criteria required for students to select the most suitable method to solve the particular scientific problem that they are confronting.

This book presents the fundamentals of the thermoelectrical effect in silicon carbide (SiC), including the thermoresistive, thermoelectric, thermocapacitive and thermoelectronic effects. It summarizes the growth of SiC, its properties and fabrication processes for SiC devices and introduces the thermoelectrical sensing theories in different SiC morphologies and polytypes. Further, it reviews the recent advances in the characterization of the thermoelectrical effect in SiC at high temperatures. Discussing several desirable features of thermoelectrical SiC sensors and recent developments in these sensors, the book provides useful guidance on developing high sensitivity and linearity, fast-response SiC sensing devices based on thermoelectrical effects.

This fifth edition provides information on techniques needed to analyze foods for chemical and physical properties. The book is ideal for undergraduate courses in food analysis and is also an invaluable reference to professionals in the food industry. General information chapters on regulations, labeling, sampling, and data handling provide background information for chapters on specific methods to determine chemical composition and characteristics, physical properties, and objectionable matter and constituents. Methods of analysis covered include information on the basic principles, advantages, limitations, and applications. Sections on spectroscopy and chromatography along with chapters on techniques such as immunoassays, thermal analysis, and microscopy from the perspective of their use in food analysis have been expanded. Instructors who adopt the textbook can contact the editor for access to a website with related teaching materials.