Download or read book Electronic Structure and Transport in Solids from First Principles written by Jamal Ibrahim Mustafa and published by . This book was released on 2016 with total page 125 pages. Available in PDF, EPUB and Kindle. Book excerpt: The focus of this dissertation is the determination of the electronic structure and trans- port properties of solids. We first review some of the theory and computational methodology used in the calculation of electronic structure and materials properties. Throughout the dis- sertation, we make extensive use of state-of-the-art software packages that implement den- sity functional theory, density functional perturbation theory, and the GW approximation, in addition to specialized methods for interpolating matrix elements for extremely accurate results. The first application of the computational framework introduced is the determi- nation of band offsets in semiconductor heterojunctions using a theory of quantum dipoles at the interface. This method is applied to the case of heterojunction formed between a new metastable phase of silicon, with a rhombohedral structure, and cubic silicon. Next, we introduce a novel method for the construction of localized Wannier functions, which we have named the optimized projection functions method (OPFM). We illustrate the method on a variety of systems and find that it can reliably construct localized Wannier functions with minimal user intervention. We further develop the OPFM to investigate a class of materials called topological insulators, which are insulating in the bulk but have conductive surface states. These properties are a result of a nontrivial topology in their band structure, which has interesting effects on the character of the Wannier functions. In the last sections of the main text, the noble metals are studied in great detail, including their electronic properties and carrier dynamics. In particular, we investigate, the Fermi surface properties of the no- ble metals, specifically electron-phonon scattering lifetimes, and subsequently the transport properties determined by carriers on the Fermi surface. To achieve this, a novel sampling technique is developed, with wide applicability to transport calculations. Additionally, the generation and transport of hot carriers is studied extensively. The distribution of hot carri- ers generated from the decay of plasmons is explored over a range of energy, and the transport properties, particularly the lifetimes and mean-free-paths, of the hot carriers are determined. Lastly, appendices detailing the implementation of the algorithms developed in the work is presented, along with a useful derivation of the electron-plasmon matrix elements.
Download or read book Electrons and Phonons written by J.M. Ziman and published by Oxford University Press. This book was released on 2001-02 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a classic text of its time in condensed matter physics.
Download or read book Electronic Structure of Alloys Surfaces and Clusters written by Abhijit Mookerjee and published by CRC Press. This book was released on 2002-11-28 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the electronic structure of solids is a basic part of theoretical investigation in physics. Application of investigative techniques requires the solid under investigation to be "periodic." However, this is not always the case. This volume addresses three classes of "non-periodic" solids currently undergoing the most study: alloys, surfaces and clusters. Understanding the electronic structure of these systems is fundamental not only for the basic science, but also constitutes a very important step in various technological aspects, such as tuning their stabilities, chemical and catalytic reactivities and magnetism. Expert practitioners give an up-to-date account of the field with enough detailed background so that even a newcomer can follow the development. The theoretical framework is discussed in addition to the present status of knowledge in the field. Electronic Structure of Alloys, Surfaces and Clusters also includes an extensive bibliography which provides a comprehensive reading list of work on the topic.
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.
Download or read book First Principles Electronic Structure and Transport Calculations in Materials with Defects and Impurities written by Manoj K. Srivastava and published by . This book was released on 2012 with total page 99 pages. Available in PDF, EPUB and Kindle. Book excerpt: We present electronic structure and electron transport studies of materials with defects and impurities using density-functional theory. We develop a plane wave transport method based on density-functional theory for low symmetry nonorthogonal lattices. This is achieved by generalizing Choi and Ihm's algorithm for high symmetry lattices which requires the transport direction along a lattice vector that must be perpendicular to the basal plane formed by two other lattice vectors. This restriction is overcome in our method, allowing solutions to problems in which the transport direction is not along any lattice vectors. We apply our generalized transport method to calculate interface resistivity of grain boundaries in copper. Other than surface defects, we also study point defects such as single atom vacancy and impurities. Using electronic structure methods, we investigate adsorption of gold and iron clusters on perfect and defected graphene with a single vacancy. We focus on the size dependence of the electronic properties such as binding energy, charge transfer, magnetization, and density of states. Perfect graphene is found to be doped for Au clusters with an odd number of atoms and undoped with an even number of atoms. An odd-even oscillation in the magnetic moments is observed in Au-perfect as well as defected graphene system. While Fen clusters remain to be magnetic for all n, the spin of a single Fe atom on a defect site is very small due to a covalent bonding to C atoms.
Download or read book Electronic Structure and the Properties of Solids written by Walter A. Harrison and published by Courier Corporation. This book was released on 2012-03-08 with total page 610 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text offers basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals and their compounds; also explains how to calculate dielectric, conducting, bonding properties.
Download or read book The Electronic Structures of Solids written by B. R. Coles and published by Elsevier. This book was released on 2013-10-22 with total page 149 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Electronic Structures of Solids aims to provide students of solid state physics with the essential concepts they will need in considering properties of solids that depend on their electronic structures and idea of the electronic character of particular materials and groups of materials. The book first discusses the electronic structure of atoms, including hydrogen atom and many-electron atom. The text also underscores bonding between atoms and electrons in metals. Discussions focus on bonding energies and structures in the solid elements, eigenstates of free-electron gas, and electrical conductivity. The manuscript reviews the presence of electrons in metals, as well as consequences of the periodic potential; Brillouin zones and the nearly-free-electron model; electronic structures of the metallic elements; and calculation of band structures. The text also ponders on metals, insulators, and semiconductors. Topics include full and empty bands, compound and doped semiconductors, optical properties of solids, and the dynamics of electron and holes. The book is a dependable reference for readers and students of solid state physics interested in the electronic structure of solids.
Download or read book Advanced Physics of Electron Transport in Semiconductors and Nanostructures written by Massimo V. Fischetti and published by Springer. This book was released on 2016-05-20 with total page 481 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook is aimed at second-year graduate students in Physics, Electrical Engineering, or Materials Science. It presents a rigorous introduction to electronic transport in solids, especially at the nanometer scale.Understanding electronic transport in solids requires some basic knowledge of Hamiltonian Classical Mechanics, Quantum Mechanics, Condensed Matter Theory, and Statistical Mechanics. Hence, this book discusses those sub-topics which are required to deal with electronic transport in a single, self-contained course. This will be useful for students who intend to work in academia or the nano/ micro-electronics industry.Further topics covered include: the theory of energy bands in crystals, of second quantization and elementary excitations in solids, of the dielectric properties of semiconductors with an emphasis on dielectric screening and coupled interfacial modes, of electron scattering with phonons, plasmons, electrons and photons, of the derivation of transport equations in semiconductors and semiconductor nanostructures somewhat at the quantum level, but mainly at the semi-classical level. The text presents examples relevant to current research, thus not only about Si, but also about III-V compound semiconductors, nanowires, graphene and graphene nanoribbons. In particular, the text gives major emphasis to plane-wave methods applied to the electronic structure of solids, both DFT and empirical pseudopotentials, always paying attention to their effects on electronic transport and its numerical treatment. The core of the text is electronic transport, with ample discussions of the transport equations derived both in the quantum picture (the Liouville-von Neumann equation) and semi-classically (the Boltzmann transport equation, BTE). An advanced chapter, Chapter 18, is strictly related to the ‘tricky’ transition from the time-reversible Liouville-von Neumann equation to the time-irreversible Green’s functions, to the density-matrix formalism and, classically, to the Boltzmann transport equation. Finally, several methods for solving the BTE are also reviewed, including the method of moments, iterative methods, direct matrix inversion, Cellular Automata and Monte Carlo. Four appendices complete the text.
Download or read book Electronic Structure of Materials written by Rajendra Prasad and published by CRC Press. This book was released on 2013-07-23 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most textbooks in the field are either too advanced for students or don’t adequately cover current research topics. Bridging this gap, Electronic Structure of Materials helps advanced undergraduate and graduate students understand electronic structure methods and enables them to use these techniques in their work. Developed from the author’s lecture notes, this classroom-tested book takes a microscopic view of materials as composed of interacting electrons and nuclei. It explains all the properties of materials in terms of basic quantities of electrons and nuclei, such as electronic charge, mass, and atomic number. Based on quantum mechanics, this first-principles approach does not have any adjustable parameters. The first half of the text presents the fundamentals and methods of electronic structure. Using numerous examples, the second half illustrates applications of the methods to various materials, including crystalline solids, disordered substitutional alloys, amorphous solids, nanoclusters, nanowires, graphene, topological insulators, battery materials, spintronic materials, and materials under extreme conditions. Every chapter starts at a basic level and gradually moves to more complex topics, preparing students for more advanced work in the field. End-of-chapter exercises also help students get a sense of numbers and visualize the physical picture associated with the problem. Students are encouraged to practice with the electronic structure calculations via user-friendly software packages.
Download or read book Conceptual Foundations of Materials written by and published by Elsevier. This book was released on 2006-09-20 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: The goal of this Volume "Conceptual Foundations of Materials: A standard model for ground- and excited-state properties" is to present the fundamentals of electronic structure theory that are central to the understanding and prediction of materials phenomena and properties. The emphasis is on foundations and concepts. The Sections are designed to offer a broad and comprehensive perspective of the field. They cover the basic aspects of modern electronic structure approaches and highlight their applications to the structural (ground state, vibrational, dynamic and thermodynamic, etc.) and electronic (spectroscopic, dielectric, magnetic, transport, etc.) properties of real materials including solids, clusters, liquids, and nanostructure materials. This framework also forms a basis for studies of emergent properties arising from low-energy electron correlations and interactions such as the quantum Hall effects, superconductivity, and other cooperative phenomena. Although some of the basics and models for solids were developed in the early part of the last century by figures such as Bloch, Pauli, Fermi, and Slater, the field of electronic structure theory went through a phenomenal growth during the past two decades, leading to new concepts, understandings, and predictive capabilities for determining the ground- and excited-state properties of real, complex materials from first principles. For example, theory can now be used to predict the existence and properties of materials not previously realized in nature or in the laboratory. Computer experiments can be performed to examine the behavior of individual atoms in a particular process, to analyze the importance of different mechanisms, or just to see what happen if one varies the interactions and parameters in the simulation. Also, with ab initio calculations, one can determine from first principles important interaction parameters which are needed in model studies of complex processes or highly correlated systems. Each time a new material or a novel form of a material is discovered, electronic structure theory inevitably plays a fundamental role in unraveling its properties. Provides the foundations of the field of condensed matter physics An excellent supplementary text for classes on condensed matter physics/solid state physics Volume covers current work at the forefront Presentations are accessible to nonspecialists, with focus on underlying fundamentals
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2020-08-27 with total page 791 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications. Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Each chapter includes a short list of the most relevant works and exercises that reveal salient points and challenge the reader.
Download or read book Electronic Structure of Disordered Alloys Surfaces and Interfaces written by Ilja Turek and published by Springer Science & Business Media. This book was released on 2013-11-27 with total page 327 pages. Available in PDF, EPUB and Kindle. Book excerpt: At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use because they require an excessive number of atoms per elementary cell, and are not able to account fully for e.g. substitu tional disorder and the true semiinfinite geometry of surfaces. Such problems can be solved more appropriately by Green function techniques and multiple scattering formalism.
Download or read book First Principles Methods for Electronic Structure Calculations of Solids written by Martin Springer and published by . This book was released on 1997 with total page 110 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book First principles Calculations In Real space Formalism Electronic Configurations And Transport Properties Of Nanostructures written by Kikuji Hirose and published by World Scientific. This book was released on 2005-01-19 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: With cutting-edge materials and minute electronic devices being produced by the latest nanoscale fabrication technology, it is essential for scientists and engineers to rely on first-principles (ab initio) calculation methods to fully understand the electronic configurations and transport properties of nanostructures. It is now imperative to introduce practical and tractable calculation methods that accurately describe the physics in nanostructures suspended between electrodes.This timely volume addresses novel methods for calculating electronic transport properties using real-space formalisms free from geometrical restrictions. The book comprises two parts: The first details the basic formalism of the real-space finite-difference method and its applications. This provides the theoretical foundation for the second part of the book, which presents the methods for calculating the properties of electronic transport through nanostructures sandwiched by semi-infinite electrodes./a
Download or read book Electronic Structure Dynamics and Quantum Structural Properties of Condensed Matter written by Jozef T. Devreese and published by Springer Science & Business Media. This book was released on 2013-11-21 with total page 591 pages. Available in PDF, EPUB and Kindle. Book excerpt: The 1984 Advanced Study Institute on "Electronic Structure, Dynamics and Quantum Structural Properties of Condensed Matter" took place at the Corsendonk Conference Center, close to the City of Antwerpen, from July 16 till 27, 1984. This NATO Advanced Study Institute was motivated by the research in my Institute, where, in 1971, a project was started on "ab-initio" phonon calculations in Silicon. I~ is my pleasure to thank several instances and people who made this ASI possible. First of all, the sponsor of the Institute, the NATO Scientific Committee. Next, the co-sponsors: Agfa-Gevaert, Bell Telephone Mfg. Co. N.V., C & A, Esso Belgium·, CDC Belgium, Janssens Pharmaceutica, Kredietbank and the Scientific Office of the U.S. Army. Special thanks are due to Dr. P. Van Camp and Drs. H. Nachtegaele, who, over several months, prepared the practical aspects of the ASI with the secretarial help of Mrs. R.-M. Vandekerkhof. I also like to. thank Mrs. M. Cuyvers who prepared and organized the subject and material index and Mrs. H. Evans for typing-assist ance. I express particular gratitude to Mrs. F. Nedee, who, like in 1981 and 1982, has put the magnificent Corsendonk Conference Center at our disposal and to Mr. D. Van Der Brempt, Director of the Corsendonk Conference Center, for the efficient way in which he and his staff took care of the practical organization at the Conference Center.
Download or read book Electronic Structure and Magneto Optical Properties of Solids written by Victor Antonov and published by Springer Science & Business Media. This book was released on 2006-05-05 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to review recent achievements in thetheoretical investigations of the electronic structure, optical, magneto-optical (MO), and x-ray magnetic circular dichroism (XMCD)properties of compounds and Multilayered structures.Chapter 1 of this book is of an introductory character and presentsthe theoretical foundations of the band theory of solids such as thedensity functional theory for ground state properties of solidsincluding local density approximation (LDA). It also presents somemodifications to the LDA, such as gradient correction, self-interaction correction, LDA+U method, orbital polarizationcorrection, GW approximation, and dynamical mean- field theory. Thedescription of the magneto-optical effects and linear response theoryare also presented.The book describes the MO properties for a number of 3d materials, such as elemental ferromagnetic metals (Fe, Co and Ni) andparamagnetic metals in external magnetic fields (Pd and Pt), someimportant 3d compounds such as XPt3 (X=V, Cr, Mn, Fe and Co), Heusleralloys, chromium spinel chalcogenides, MnB and strongly correlatedmagnetite Fe304. It also describes the recent achievements in both theexperimental and theoretical investigations of the electronicstructure, optical and MO properties of transition metal multilayeredstructures (MLS).The book presents also the MO properties of f band ferromagneticmaterials: Tm, Nd, Sm, Ce and La monochalcogenides, some important Y
Download or read book Electronic Structure of Materials written by Adrian P. Sutton and published by Clarendon Press. This book was released on 1993-09-30 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the modern real-space approach to electronic structures and properties of crystalline and non-crystalline materials in a form readily accessible to undergraduates in materials science, physics, and chemistry. - ;This book describes the modern real-space approach to electronic structures and properties of crystalline and non-crystalline materials in a form readily accessible to undergraduates in materials science, physics, and chemistry. -
