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Electronic Structure Calculations For Solids And Molecules

Author : Jorge Kohanoff
ISBN : 9781139453486
Genre : Science
File Size : 22.49 MB
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Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
Category: Science

Electronic Structure And The Properties Of Solids

Author : Walter A. Harrison
ISBN : 9780486141787
Genre : Science
File Size : 32.37 MB
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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.
Category: Science

Electronic Structure Of Materials

Author : Adrian P. Sutton
ISBN : 9780191588532
Genre :
File Size : 79.25 MB
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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. -

Elektrische Leitungsph Nomene I Electrical Conductivity I

Author : S. Flügge
ISBN : 3540020403
Genre : Science
File Size : 49.22 MB
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191 Apart from numerous difficulties arising from the high pressure technique as such, there is a natural limitation to the possibility of applying a hydrostatic pressure, since liquids under pressure will solidify above a certain pressure limit. 8 2 Up to pressures of 3 X 10 at room temperature, a liquid like isopentane can be used. For higher pressures helium gas may be used, perhaps to about 9 2 10 , but BRIDGMAN already encountered enormous leakage difficulties 7 when using this gas at 7.10 at 90° K. A solution has been found by applying mechanical pressure for the range 8 9 2 between 3 X 10 and 10 , by using silver chloride as transmittant. In this case, however, one has to apply unknown corrections for shearing stress and deformation of the sample, a problem which BRIDGMAN solved experimentally by a determination of the resistivity in the pressure region between 2 and 8 2 5 X 10 , by the hydrostatic and by the mechanical pressure method as well, and applying the correction factor thus determined to the results obtained at higher pressures. Though this method seems to be right in good approximation, the data for the highest pressures are to be considered as less accurate.
Category: Science

Orbital Approach To The Electronic Structure Of Solids

Author : Enric Canadell
ISBN : 9780191627415
Genre : Science
File Size : 71.45 MB
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This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understanding properties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to either understand the results of quantitative calculations or to rationalize experimental observations. Extensive use of the orbital interaction approach appears to be a very efficient way of building bridges between physically and chemically based notions to understand the structure and properties of solids.
Category: Science

Quantum Chemistry Of Solids

Author : Robert A. Evarestov
ISBN : 9783642303562
Genre : Science
File Size : 30.15 MB
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Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).
Category: Science

Solid State Physics 1e

Author : Rita John
ISBN : 9789332901803
Genre :
File Size : 28.49 MB
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`Solid State Physics? focuses on the fundamental concepts while building a strong conceptual framework. It provides systematic and comprehensive coverage to topics such as Crystal Structure and Bonding, Lattice dynamics and Phonons, Thermal and Electrical Properties, Superconductivity, Semiconductors, Dielectrics, Basics of Density Functional Theory and Band Structure calculations and Physics of nano solids. It also introduces relevant information on recent developments. Salient Features ? Systematic development of topics with micro-details as part of analysis ? Dedicated chapter on `Physics of Nano Solids? ? Elaborate and complete derivations supported by apt pedagogy?

Positron Spectroscopy Of Solids

Author : Alfredo Dupasquier
ISBN : 9051992033
Genre : Science
File Size : 39.79 MB
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The lifetime of a positron inside a solid is normally less than a fraction of nanosecond. This is a very short time on a human scale, but is long enough to enable the positron to visit an extended region of the material, and to sense the atomic and electronic structure of the environment. Thus, we can inject a positron in a sample to draw from it some signal giving us information on the microscopic properties of the material. This idea has been successfully developed in a number of positron-based techniques of physical analysis, with resolution in energy, momentum, or position. The complex of these techniques is what we call now positron spectroscopy of solids. The field of application of the positron spectroscopy extends from advanced problems of solid-state physics to industrial applications in the area of characterization of high-tech materials. This volume focuses the attention on the physics that can be learned from positron-based methods, but also frames those methods in a wider context including other experimental approaches. It can be considered as a textbook on positron spectroscopy of solids, the sort of book that the newcomer takes for his approach to this field, but also as a useful research tool for the expert.
Category: Science

The Electronic Structures Of Solids

Author : B. R. Coles
ISBN : 9781483280127
Genre : Science
File Size : 74.95 MB
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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.
Category: Science