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In this thesis the ground state electronic properties, lattice dynamics, electron-phonon coupling and superconductivity of a variety materials are investigated from first principles. The first chapter provides an introduction to the material and concepts of this thesis as well as motivation for the work done herein. Additionally, an overview is given on the theoretical background governing the calculations of this work. This includes overviews of the topics of density functional theory, the pseudopotential approximation, density functional perturbation theory, and applications of these approaches to the calculations of superconductivity. In the second chapter the mechanics of actually performing calculations within the methodology of chapter one are explained. This is accomplished through a detailed description of the computer software EPW. This software has been developed to allow computationally efficient approaches for calculating the electron-phonon interaction. A description of the software package, the particular quantities which it calculates and example calculations are given. The following two chapters present the results of calculations regarding electron-phonon coupling and superconductivity in bulk carbon compounds. The occurrence or absence of superconductivity is found to be related in these compounds to Fermi surface nesting and carrier concentrations. In chapter five we investigate the role of the fluorine dopant in the recently discovered (1111) Fe-pnictide superconductors. Contrary to the results of the literature published shortly after the discovery of these compounds, the presence of the dopant is found to actually result in a net decrease in the electron concentration on the Fe-plane within the local density approximation to density functional theory. In the two chapters which follow, we investigate the limits of two dimensional superconductivity in the recent experiments on ultra-thin Pb samples. Chapter six details calculations on freestanding Pb slabs constructed as thin as two monolayers. A useful formula predicting the electron-coupling strength and therefore estimating the superconducting transition temperature is developed. While in the next section a superconducting system is investigated wherein the important Pb-Si(111) interaction in ultra-thin Pb layers is taken into account. The observed superconductivity is explained by electron-phonon coupling and isotropic Migdal-Eliashberg theory. The observance of superconductivity in the nearly two-dimensional material is shown not to conflict with the predictions of the Mermin-Wagner theorem. In the final chapter, the phonon-assisted absorption of bulk silicon is calculated from first-principles. The calculated results are found to be in excellent agreement with experiment, and lead the way for the possibility of many first-principle studies on phonon-assisted optical processes in important technological devices.
Starting from a broad overview of heat transport based on the Boltzmann Transport Equation, this book presents a comprehensive analysis of heat transport in bulk and nanomaterials based on a kinetic-collective model (KCM). This has become key to understanding the field of thermal transport in semiconductors, and represents an important stride. The book describes how heat transport becomes hydrodynamic at the nanoscale, propagating very much like a viscous fluid and manifesting vorticity and friction-like behavior. It introduces a generalization of Fourier’s law including a hydrodynamic term based on collective behavior in the phonon ensemble. This approach makes it possible to describe in a unifying way recent experiments that had to resort to unphysical assumptions in order to uphold the validity of Fourier’s law, demonstrating that hydrodynamic heat transport is a pervasive type of behavior in semiconductors at reduced scales.
This book focuses on phonons and electrons, which the student needs to learn first in solid state physics. The required quantum theory and statistical physics are derived from scratch. Systematic in structure and tutorial in style, the treatment is filled with detailed mathematical steps and physical interpretations. This approach ensures a self-sufficient content for easier teaching and learning. The objective is to introduce the concepts of phonons and electrons in a more rigorous and yet clearer way, so that the student does not need to relearn them in more advanced courses. Examples are the transition from lattice vibrations to phonons and from free electrons to energy bands.The book can be used as the beginning module of a one-year introductory course on solid state physics, and the instructor will have a chance to choose additional topics. Alternatively, it can be taught as a stand-alone text for building the most-needed foundation in just one semester.
This book provides an overview on nanostructured thermoelectric materials and devices, covering fundamental concepts, synthesis techniques, device contacts and stability, and potential applications, especially in waste heat recovery and solar energy conversion. The contents focus on thermoelectric devices made from nanomaterials with high thermoelectric efficiency for use in large scale to generate megawatts electricity. Covers the latest discoveries, methods, technologies in materials, contacts, modules, and systems for thermoelectricity. Addresses practical details of how to improve the efficiency and power output of a generator by optimizing contacts and electrical conductivity. Gives tips on how to realize a realistic and usable device or module with attention to large scale industry synthesis and product development. Prof. Zhifeng Ren is M. D. Anderson Professor in the Department of Physics and the Texas Center for Superconductivity at the University of Houston. Prof. Yucheng Lan is an associate professor in Morgan State University. Prof. Qinyong Zhang is a professor in the Center for Advanced Materials and Energy at Xihua University of China.
This fully updated second edition of The Physics of Phonons remains the most comprehensive theoretical discussion devoted to the study of phonons, a major area of condensed matter physics. It contains exciting new sections on phonon-related properties of solid surfaces, atomically thin materials (such as graphene and monolayer transition metal chalcogenides), in addition to nano- structures and nanocomposites, thermoelectric nanomaterials, and topological nanomaterials, with an entirely new chapter dedicated to topological nanophononics and chiralphononics. Although primarily theoretical in approach, the author refers to experimental results wherever possible, ensuring an ideal book for both experimental and theoretical researchers. The author begins with an introduction to crystal symmetry and continues with a discussion of lattice dynamics in the harmonic approximation, including the traditional phenomenological approach and the more recent ab initio approach, detailed for the first time in this book. A discussion of anharmonicity is followed by the theory of lattice thermal conductivity, presented at a level far beyond that available in any other book. The chapter on phonon interactions is likewise more comprehensive than any similar discussion elsewhere. The sections on phonons in superlattices, impure and mixed crystals, quasicrystals, phonon spectroscopy, Kapitza resistance, and quantum evaporation also contain material appearing in book form for the first time. The book is complemented by numerous diagrams that aid understanding and is comprehensively referenced for further study. With its unprecedented wide coverage of the field, The Physics of Phonons is an indispensable guide for advanced undergraduates, postgraduates, and researchers working in condensed matter physics and materials science. Features Fully updated throughout, with exciting new coverage on graphene, nanostructures and nanocomposites, thermoelectric nanomaterials, and topological nanomaterials. Authored by an authority on phonons. Interdisciplinary, with broad applications through condensed matter physics, nanoscience, and materials science. --
There have been few books devoted to the study of phonons, a major area of condensed matter physics. The Physics of Phonons is a comprehensive theoretical discussion of the most important topics, including some topics not previously presented in book form. Although primarily theoretical in approach, the author refers to experimental results wherever possible, ensuring an ideal book for both experimental and theoretical researchers. The author begins with an introduction to crystal symmetry and continues with a discussion of lattice dynamics in the harmonic approximation, including the traditional phenomenological approach and the more recent ab initio approach, detailed for the first time in this book. A discussion of anharmonicity is followed by the theory of lattice thermal conductivity, presented at a level far beyond that available in any other book. The chapter on phonon interactions is likewise more comprehensive than any similar discussion elsewhere. The sections on phonons in superlattices, impure and mixed crystals, quasicrystals, phonon spectroscopy, Kapitza resistance, and quantum evaporation also contain material appearing in book form for the first time. The book is complemented by numerous diagrams that aid understanding and is comprehensively referenced for further study. With its unprecedented wide coverage of the field, The Physics of Phonons will be indispensable to all postgraduates, advanced undergraduates, and researchers working on condensed matter physics.
Thermoelectrics: Design and Materials HoSung Lee, Western Michigan University, USA A comprehensive guide to the basic principles of thermoelectrics Thermoelectrics plays an important role in energy conversion and electronic temperature control. The book comprehensively covers the basic physical principles of thermoelectrics as well as recent developments and design strategies of materials and devices. The book is divided into two sections: the first section is concerned with design and begins with an introduction to the fast developing and multidisciplinary field of thermoelectrics. This section also covers thermoelectric generators and coolers (refrigerators) before examining optimal design with dimensional analysis. A number of applications are considered, including solar thermoelectric generators, thermoelectric air conditioners and refrigerators, thermoelectric coolers for electronic devices, thermoelectric compact heat exchangers, and biomedical thermoelectric energy harvesting systems. The second section focuses on materials, and covers the physics of electrons and phonons, theoretical modeling of thermoelectric transport properties, thermoelectric materials, and nanostructures. Key features: Provides an introduction to a fast developing and interdisciplinary field. Includes detailed, fundamental theories. Offers a platform for advanced study. Thermoelectrics: Design and Materials is a comprehensive reference ideal for engineering students, as well as researchers and practitioners working in thermodynamics. Cover designed by Yujin Lee
This book will provide readers with deep insight into the intriguing science of thermoelectric thin films. It serves as a fundamental information source on the techniques and methodologies involved in thermoelectric thin film growth, characterization and device processing. This book involves widespread contributions on several categories of thermoelectric thin films: oxides, chalcogenides, iodates, nitrides and polymers. This will serve as an invaluable resource for experts to consolidate their knowledge and will provide insight and inspiration to beginners wishing to learn about thermoelectric thin films. Provides a single-source reference on a wide spectrum of topics related to thermoelectric thin films, from organic chemistry to devices, from physical chemistry to applied physics, from synthesis to device implementation; Covers several categories of thermoelectric thin films based on different material approaches such as oxides, chalcogenides, iodates, nitrides and polymers; Discusses synthesis, characterization, and device processing of thermoelectric thin films, as well as the nanoengineering approach to tailor the properties of the used materials at the nanoscale level.
This volume is devoted to the electron and phonon energy states of inorganic layered crystals. The distinctive feature of these low-dimensional materials is their easy mechanical cleavage along planes parallel to the layers. This feature implies that the chemical binding within each layer is much stronger than the binding between layers and that some, but not necessarily all, physical properties of layered crystals have two-dimensional character. In Wyckoff's Crystal Structures, SiC and related com pounds are regarded as layered structures, because their atomic layers are alternately stacked according to the requirements of cubic and hexagonal close-packing. How ever, the uniform (tetrahedral) coordination of the atoms in these compounds excludes the kind of structural anisotropy that is fundamental to the materials dis cussed in this volume. An individual layer of a layered crystal may be composed of either a single sheet of atoms, as in graphite, or a set of up to five atomic sheets, as in Bi2 Te3' A layer may also have more complicated arrangements of the atoms, as we find for example in Sb S . But the unique feature common to all these materials is 2 3 the structural anisotropy, which directly affects their electronic and vibrational properties. The nature of the weak interlayer coupling is not very well understood, despite the frequent attribution of the coupling in the literature to van der Waals forces. Two main facts, however, have emerged from all studies.