Electronic Structure of Materials

Content: Introduction Quantum Description of Materials Born-Oppenheimer Approximation Hartree Method Hartree-Fock (H-F) Method Configuration Interaction (CI) Method Application of Hartree Method to Homogeneous Electron Gas (HEG) Application of H-F Method to HEG Beyond the H-F Theory for HEG Density Functional Theory Thomas-Fermi Theory Screening: An Application of Thomas-Fermi Theory Hohenberg-Kohn Theorems Derivation of Kohn-Sham (KS) Equations Local Density Approximation (LDA) Comparison of the DFT with the Hartree and H-F Theories Comments on the KS Eigenvalues and KS Orbitals Extensions to Magnetic Systems Performance of the LDA/LSDA Beyond LDA Time-Dependent Density Functional Theory (TDDFT) Energy Band Theory Crystal Potential Bloch's Theorem Brillouin Zone (BZ) Spin-Orbit Interaction Symmetry Inversion Symmetry, Time Reversal, and Kramers' Theorem Band Structure and Fermi Surface Density of States, Local Density of States, and Projected Density of States Charge Density Brillouin Zone Integration Methods of Electronic Structure Calculations I Empty Lattice Approximation Nearly Free Electron (NFE) Model Plane Wave Expansion Method Tight-Binding Method Hubbard Model Wannier Functions Orthogonalized Plane Wave (OPW) Method Pseudopotential Method Methods of Electronic Structure Calculations II Scattering Approach to Pseudopotential Construction of First-Principles Atomic Pseudopotentials Secular Equation Calculation of the Total Energy Ultrasoft Pseudopotential and Projector-Augmented Wave Method Energy Cutoff and k-Point Convergence Nonperiodic Systems and Supercells Methods of Electronic Structure Calculations III Green's Function Perturbation Theory Using Green's Function Free Electron Green's Function in Three Dimensions Korringa-Kohn-Rostoker (KKR) Method Linear Muffin-Tin Orbital (LMTO) Method Augmented Plane Wave (APW) Method Linear Augmented Plane Wave (LAPW) Method Linear Scaling Methods Disordered Alloys Short- and Long-Range Order An Impurity in an Ordered Solid Disordered Alloy: General Theory Application to the Single Band Tight-Binding Model of Disordered Alloy Muffin-Tin Model: KKR-CPA Application of the KKR-CPA: Some Examples Beyond CPA First-Principles Molecular Dynamics Classical MD Calculation of Physical Properties First-Principles MD: Born-Oppenheimer Molecular Dynamics (BOMD) First-Principles MD: Car-Parrinello Molecular Dynamics (CPMD) Comparison of the BOMD and CPMD Method of Steepest Descent (SD) Simulated Annealing Hellmann-Feynman Theorem Calculation of Forces Applications of the First-Principles MD Materials Design Using Electronic Structure Tools Structure-Property Relationship First-Principles Approaches and Their Limitations Problem of Length and Time Scales: Multi-Scale Approach Applications of the First-Principles Methods to Materials Design Amorphous Materials Pair Correlation and Radial Distribution Functions Structural Modeling Anderson Localization Structural Modeling of Amorphous Silicon and Hydrogenated Amorphous Silicon Atomic Clusters and Nanowires Jellium Model of Atomic Clusters First-Principles Calculations of Atomic Clusters Nanowires Surfaces, Interfaces, and Superlattices Geometry of Surfaces Surface Electronic Structure Surface Relaxation and Reconstruction Interfaces Superlattices Graphene and Nanotubes Graphene Carbon Nanotubes Quantum Hall Effects and Topological Insulators Classical Hall Effect Landau Levels Integer and Fractional Quantum Hall Effects (IQHE and FQHE) Quantum Spin Hall Effect (QSHE) Topological Insulators Ferroelectric and Multiferroic Materials Polarization Born Effective Charge Ferroelectric Materials Multiferroic Materials High-Temperature Superconductors Cuprates Iron-Based Superconductors Spintronic Materials Magnetic Multilayers Half-Metallic Ferromagnets (HMF) Dilute Magnetic Semiconductors (DMS) Battery Materials LiMnO2 LiMn2O4 Materials in Extreme Environments Materials at High Pressures Materials at High Temperatures Appendix A: Electronic Structure Codes Appendix B: List of Projects Appendix C: Atomic Units Appendix D: Functional, Functional Derivative, and Functional Minimization Appendix E: Orthonormalization of Orbitals in the Car-Parrinello Method Appendix F: Sigma (sigma) and Pi (pi) Bonds Appendix G: sp, sp2, and sp3 Hybrids References Index Exercises and Further Reading appear at the end of each chapter.