Conceptual Foundations of Materials book cover

Conceptual Foundations of Materials

A standard model for ground- and excited-state properties

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.

Audience
Researchers and technologists in condensed matter and nanoscience; Faculty, postdoctoral researchers, graduate students, and industrial scientists working in condensed matter science and materials science;Research directors, science policy administrators

Hardbound, 244 Pages

Published: September 2006

Imprint: Elsevier

ISBN: 978-0-444-50976-5

Contents

  • 1. Overview - A Standard Model of Solids1.1 Background1.2 The Hamiltonian1.3 Emperical models1.4 Ab initio calculations1.5 Other sections2. Predicting Materials and Properties - Theory of the Ground and Excited States2.1 Introduction2.2 The ground state and density functional formulism2.3 Ab initio pseudopotentials2.4 Electronic, structural, vibrational and other ground-state properties2.5 Electron-phonon interaction and superconductivity2.6 Excited states, spectroscopic properties, and Green's functions2.7 Single-particle Green's function and electron self energy2.8 The GW approximation2.9 Quasiparticle excitations in materials2.10 Electron-hole excitations and the Bethe-Salpeter equation2.11 Optical properties of solids, surfaces, and nanostructures2.12 Spectroscopic properties of nanotubes - a novel 1D system2.13 Summary and perspectives3. Ab Initio Molecular Dynamics - Dynamics and Thermodynamic Properties3.1 Molecular Dynamics3.2 Potential energy surface and electronic structure3.3 Ab-initio Molecular Dynamics: the Car-Parrinello approach3.4 Numerical implementation3.5 An illustrative application: liquid water3.6 Phase diagrams from first-principles3.7 Rare events3.8 Omissions, perspectives and open issues4. Structure and Electronic Properties of Complex Materials: Clusters, Liquids and Nanocrystals4.1 Introduction4.2 The electronic structure problem4.3 Solving the Kohn-Sham problem4.4 Simulating liquid silicon4.5 Properties of confined systems: clusters4.6 Quantum confinement in nanocrystals and dots5. Quantum Electrostatics of Insulators - Polarization, Wannier Functions, and Electric Fields5.1 Introduction5.2 The polarization5.3 Outline of density-functional perturbation theory5.4 The Berry-phase theory of polarization5.5 Reformulation in terms of Wannier functions5.6 The quantum of polarization and the surface charge theorem5.7 Treatment of finite electric fields5.8 Conclusions6. Electron Transport6.1 Introduction 6.2 Conductivity6.3 Conductance versus conductivity ; the point contact6.4 Kubo and other formulas6.5 Supercurrent and Andreev reflection6.6 Bloch-Boltzmann theory6.7 Kondo effect and resistivity minimum in metals6.8 Dirty Fermi liquids and intrinsically diffusive states6.9 Weak localization and quantum corrections6.10 Neutron, photoemission, and infrared spectroscopies6.11 Semiconductors and the metal/insulator transition6.12 Coulomb blockade6.13 Coulomb gap

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