Fundamental Physicochemical Properties of Germanene-related Materials: A Theoretical Perspective provides a comprehensive review of germanene-related materials to help users understand the essential properties of these compounds. The book covers various germanium complex states such as germanium oxides, germanium on Ag, germanium/silicon composites and germanium compounds. Diverse phenomena are clearly illustrated using the most outstanding candidates of the germanium/germanene-related mat...

This book explores the fundamental properties of a wide range of energy storage and conversion materials, covering mainstream theoretical and experimental studies and their applications in green energy. It presents a thorough investigation of diverse physical, chemical, and material properties of rechargeable batteries, supercapacitors, solar cells, and fuel cells, covering the development of theoretical simulations, machine learning, high-resolution experimental measurements, and excellen...

Diverse Quasiparticle Properties of Emerging Materials: First-Principles Simulations thoroughly explores the rich and unique quasiparticle properties of emergent materials through a VASP-based theoretical framework. Evaluations and analyses are conducted on the crystal symmetries, electronic energy spectra/wave functions, spatial charge densities, van Hove singularities, magnetic moments, spin configurations, optical absorption structures with/without excitonic effects, quantum tr...

This book serves as a comprehensive treatment of the advanced microscopic properties of lithium- and sodium-based batteries. It focuses on the development of the quasiparticle framework and the successful syntheses of cathode/electrolyte/anode materials in these batteries.FEATURESHighlights lithium-ion and sodium-ion batteries as well as lithium sulfur-, aluminum-, and iron-related batteriesDescribes advanced battery materials and their fund...

This comprehensive book delves into the fascinating world of quasiparticle properties of graphene-related materials. The authors thoroughly explore the intricate effects of intrinsic and extrinsic interactions on the material's properties, while unifying the single-particle and many-particle properties through the development of a theoretical framework. The book covers a wide range of research topics, including long-range Coulomb interactions, dynamic charge density waves, Friedel oscillat...

Graphene-like materials have attracted considerable interest in the fields of condensed-matter physics, chemistry, and materials science due to their interesting properties as well as the promise of a broad range of applications in energy storage, electronic, optoelectronic, and photonic devices.The contents present the diverse phenomena under development in the grand quasiparticle framework through the first-principles calculations. The critical mechanisms, the orbital hybridizati...

This book discusses the essential properties of carbon nanotubes and 2D graphene systems. The book focuses on the fundamental excitation properties of a large range of graphene-related materials, presenting a new theoretical framework that couples electronic properties and e-e Coulomb interactions together in order to thoroughly explore Coulomb excitations and decay rates in carbon-nanotube-related systems. This book is aimed at researchers in nanomaterials and high-level students in physi...

This book presents the first-principles calculations that can be used to determine the essential chemical and physical characteristics of cathode, electrolyte and anode materials in ion-based batteries. Methods for evaluating and analysing the first-principles results are discussed in detail, and the theoretical framework is illustrated for each system. This text is ideal as a reference for researchers and senior graduate students working on the theory and fundamental science of battery ma...

Coulomb Excitations and Decays in Graphene-Related Systems provides an overview of the subject under the effects of lattice symmetries, layer numbers, dimensions, stacking configurations, orbital hybridizations, intralayer and interlayer hopping integrals, spin-orbital couplings, temperatures, electron/hole dopings, electric field, and magnetic quantization while presenting a new theoretical framework of the electronic properties and the electron-electron interact...

This book provides an overview of electronic and optical properties of graphite-related systems. It presents a well-developed and up-to-date theoretical model and addresses important advances in essential properties and diverse quantization phenomena. Key features include various Hamiltonian models, dimension-enriched carbon-related systems, complete and unusual results, detailed comparisons with the experimental measurements, clear physical pictures, and further generalizations to other e...

Structure- and Adatom-Enriched Essential Properties of Graphene Nanoribbons offers a systematic review of the feature-rich essential properties in emergent graphene nanoribbons, covering mainstream theoretical and experimental research. It includes a wide range of 1D systems; namely, armchair and zigzag graphene nanoribbons with and without hydrogen terminations, curved and zipped graphene nanoribbons, folded graphene nanoribbons, carbon nanoscrolls, bilayer graphene nanoribbons, edge-deco...

Optical Properties of Graphene in Magnetic and Electric Fields provides a synthesis of up-to-date research on the optical properties of graphene, drawing from both experimental and theoretical research. The focus is primarily on multilayer graphenes with a focus on Landau-level spectra and the generalised tight-binding model. The interplay between external fields and the geometric configuration determines relationships between the components of wave functions in different sublatti...