Electronic structure of materials. ([2014])

• Record Type: Book
• Further Information: Note: Rajendra Prasad.
• Other Names: Prasad, Rajendra
• Contents: 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 ; LiMn2 O4 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 ( σ) and Pi ( π) Bonds ; Appendix G: sp, sp2, and sp3 Hybrids References Index Exercises and Further Reading appear at the end of each chapter.
• Publisher Details: Boca Raton : CRC Press
• Publication Date: 2014
• Extent: 1 online resource (xxi, 447 pages .)
• Subjects: 530.4/11; Electronic structure; Materials -- Electric properties; Electronic apparatus and appliances -- Materials; Electronic apparatus and appliances -- Materials; Electronic structure; Materials -- Electric properties; SCIENCE -- Chemistry -- General; SCIENCE -- Solid State Physics; TECHNOLOGY & ENGINEERING -- Material Science; Electronic apparatus and appliances -- Materials; Electronic structure; Materials -- Electric properties; Elektronenstruktur; Festkörper; Elektronenstruktur; Werkstoff; Material; Lehrbuch
• Languages: English
• ISBNs: 9781466504707; 1466504706
• Related ISBNs: 9781466504684; 1466504684; 9781466504714; 1466504714
• Notes: Note: Includes bibliographical references and index.; Note: Print version record.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.