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"Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. A Mathematical Introduction to Electronic Structure Theory begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree-Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn-Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy." [Publisher]
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There have been many recent developments in the physics and materials science of Mott insulators, especially their recognition as emergent materials for important and innovative device applications such as information processing and storage, and the possibilities of even further applications in optical and thermal switches, thermo-chromic devices, gas sensors and even solar cell applications. Aimed at advanced undergraduate students of physics, chemistry, materials science, and electrical and electronics engineering, this book introduces the subject and reviews present knowledge in the field, enabling students and researchers to get acquainted with this very interesting and emerging area of science and technology. Professional researchers in academic institutions and industries already engaged in the programmes of correlated electron materials and devices will also find this title of use.
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"Modern condensed matter physics" brings together the most important advances in the field of recent decades. It provides instructors teaching graduate-level condensed matter courses with a comprehensive and in-depth textbook that will prepare graduate students for research or further study as well as reading more advanced and specialized books and research literature in the field. This textbook covers the basics of crystalline solids as well as analogous optical lattices and photonic crystals, while discussing cutting-edge topics such as disordered systems, mesoscopic systems, many-body systems, quantum magnetism, Bose-Einstein condensates, quantum entanglement, and superconducting quantum bits. Students are provided with the appropriate mathematical background to understand the topological concepts that have been permeating the field, together with numerous physical examples ranging from the fractional quantum Hall effect to topological insulators, the toric code, and majorana fermions. Exercises, commentary boxes, and appendices afford guidance and feedback for beginners and experts alike.
Condensed matter. --- Electronic structure. --- Atomic structure. --- Matière condensée. --- Structure électronique. --- Structure atomique. --- Matière condensée. --- Structure électronique.
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The Special Edition 'Compounds with Polar Metallic Bonding' is a collection of eight original research reports presenting a broad variety of chemical systems, analytical methods, preparative pathways and theoretical descriptions of bonding situations, with the common aim of understanding the complex interplay of conduction electrons in intermetallic compounds that possess different types of dipoles. Coulombic dipoles introduced by electronegativity differences, electric or magnetic dipoles, polarity induced by symmetry reduction—all the possible facets of the term 'polarity'—can be observed in polar intermetallic phases and have their own and, in most cases, unique consequences on the physical and chemical behaviour. Elucidation of the structure–property relationships in compounds with polar metallic bonding is a modern and growing scientific field which combines solid state physics, preparative chemistry, metallurgy, modern analytic methods, crystallography, theoretical calculations of the electronic state and many more disciplines.
bonding analyses --- coloring problem --- n/a --- X-ray diffraction --- magnetism --- band structure --- group-subgroup --- alkaline-earth --- Zintl --- nitridometalate --- structure optimizations --- electronic structure --- polar intermetallics --- polar intermetallic --- intermetallic compounds --- XPS --- Zintl compounds --- stannides --- total energy --- COHP method --- symmetry reduction --- chemical bond --- plumbides --- ternary Laves phases --- powder diffraction --- intermetallics --- magnetic properties --- Ca14AlSb11 --- thermoelectric --- crystal structure --- liquid ammonia
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The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
ab initio --- n/a --- magnetic Lennard–Jones --- superconductivity --- global optimisation --- electrical engineering --- first-principles --- semiconductors --- refractory metals --- genetic algorithm --- DFT --- crystal structure prediction --- electronic structure --- indium arsenide --- van der Waals corrections --- charged defects --- Ir-based intermetallics --- point defects --- electronic properties --- learning algorithms --- half-Heusler alloy --- molecular crystals --- chlorine --- optical properties --- ab initio calculations --- magnetic properties --- structure prediction --- thermoelectricity --- high-pressure --- density functional theory --- magnetic materials --- structural fingerprint --- crystal structure --- semihard materials --- silver --- formation energy --- Heusler alloy --- battery materials --- elastic properties --- magnetic Lennard-Jones
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As we all know, electrons carry both charge and spin. The processing of information in conventional electronic devices is based only on the charge of electrons. Spin electronics, or spintronics, uses the spin of electrons, as well as their charge, to process information. Metals, semiconductors, and insulators are the basic materials that constitute the components of electronic devices, and these types of materials have been transforming all aspects of society for over a century. In contrast, magnetic metals, half-metals (including zero-gap half-metals), magnetic semiconductors (including spin-gapless semiconductors), dilute magnetic semiconductors, and magnetic insulators are the materials that will form the basis for spintronic devices. This book aims to collect a range of papers on novel materials that have intriguing physical properties and numerous potential practical applications in spintronics.
n/a --- doping --- spin polarization --- first-principle --- quaternary Heusler alloy --- electronic structure --- Prussian blue analogue --- first-principles calculations --- first-principles calculation --- magnetic anisotropy --- pressure --- Nb (100) surface --- Dzyaloshinskii–Moriya interaction --- optical properties --- skyrmion --- equiatomic quaternary Heusler compounds --- Heusler alloy --- interface structure --- first principles --- magnetism --- spin transport --- first-principles method --- monolayer CrSi2 --- half-metallic material --- H adsorption --- half-metallic materials --- lattice dynamics --- spin gapless semiconductor --- first-principle calculations --- half-metallicity --- bulk CrSi2 --- covalent hybridization --- H diffusion --- electronic property --- MgBi2O6 --- physical nature --- Mo doping --- phase stability --- mechanical anisotropy --- quaternary Heusler compound --- magnetic properties --- exchange energy --- Dzyaloshinskii-Moriya interaction
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