Theoretical Aspects of Band Structures and Electronic Properties of Pseudo-One-Dimensional Solids

Hitomi Kimura

ISBN 10: 9401088403 / ISBN 13: 9789401088404

Editore: Springer Netherlands, Springer Netherlands, 2011

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Druck auf Anfrage Neuware - Printed after ordering - This volume presents a sequence of articles which describe the theoretical treat ments of investigating the fundamental features in the electronic structures and properties of typical quasi-one-dimensional solids; organic conductor TTF-TCNQ, polyacetylene, metallic and superconducting polymer (SN)n and linear chain chal cogenides and halides of transition elements including NbSe3' The aim of this volume is not to present an exhaustive review but rather to touch on a selective class of problems which appear to be fundamental for typical quasi-one-dimensional solids. Thus the topics in this volume are rather confined to the key basic properties of quasi-one-dimensional systems. The quasi-one-dimensional solids are one of the most extensively investigated subjects in current physics, chemistry and materials science. These materials are unique in attracting a broad range of scientists, chemists, experimental and theore tical physicists, materials scientists and engineers. In 1954 Frohlich constructed a theory of superconductivity based on a one-dimensional model of moving charge density waves. In 1955 Peierls predicted that anyone-dimensional metal is unstable against the distortion of a periodic lattice so that a metal-nonmetal transition occurs at a certain temperature for a one-dimensional metal. According to these theories a gap is opened at the Fermi surfaces of one-dimensional conductors at low tempera tures and the charge density wave is created in connection with the occurrence of the gap.

Codice articolo 9789401088404

Dati bibliografici

• Titolo: Theoretical Aspects of Band Structures and Electronic Properties of Pseudo-One-Dimensional Solids
• Editore: Springer Netherlands, Springer Netherlands
• Data di pubblicazione: 2011
• Lingua: Inglese
• ISBN 10: 9401088403
• ISBN 13: 9789401088404
• Rilegatura: Taschenbuch
• Condizione: Neu
• Dimensioni: 235 L x 155 A x 17 P (millimetri) 235 millimetri di larghezza per 155 millimetri di altezza per 17 millimetri di profondità
• Peso: 458 grammi

Descrizione articolo

Riassunto

This volume presents a sequence of articles which describe the theoretical treat­ ments of investigating the fundamental features in the electronic structures and properties of typical quasi-one-dimensional solids; organic conductor TTF-TCNQ, polyacetylene, metallic and superconducting polymer (SN)n and linear chain chal­ cogenides and halides of transition elements including NbSe3' The aim of this volume is not to present an exhaustive review but rather to touch on a selective class of problems which appear to be fundamental for typical quasi-one-dimensional solids. Thus the topics in this volume are rather confined to the key basic properties of quasi-one-dimensional systems. The quasi-one-dimensional solids are one of the most extensively investigated subjects in current physics, chemistry and materials science. These materials are unique in attracting a broad range of scientists, chemists, experimental and theore­ tical physicists, materials scientists and engineers. In 1954 Frohlich constructed a theory of superconductivity based on a one-dimensional model of moving charge density waves. In 1955 Peierls predicted that anyone-dimensional metal is unstable against the distortion of a periodic lattice so that a metal-nonmetal transition occurs at a certain temperature for a one-dimensional metal. According to these theories a gap is opened at the Fermi surfaces of one-dimensional conductors at low tempera­ tures and the charge density wave is created in connection with the occurrence of the gap.

Contenuti

Theoretical Aspects of Conducting Polymers: Electronic Structure and Defect States.- 1. Introduction.- 2. Ground State Configuration (Hückel Theory).- 2.1. Model and Basic Assumptions.- 2.2. Bond Order.- 2.3. Equilibrium Configuration and Bond—Bond Polarizability.- 2.4. Parametrization.- 2.5. Peierls Instability and Bond Alternation in Polyacetylene.- 2.6. Phonons.- 3. The Continuum Limit.- 3.1. Definition of the Fields and Appropriate Boundary Conditions.- 3.2. Bogoliubov—de Gennes Equations and Self-Consistency Condition.- 3.3. Ground State and Small Amplitude Fluctuations.- 4. Intrinsic Defects.- 4.1. The Kink Solution.- 4.2. Polarons, Bipolarons, and Excitons.- 4.3. Solitons?.- 5. Towards a More Realistic Theory of Conducting Polymers.- 5.1. Electron—Electron Interaction.- 5.2. Disorder.- 5.3. Interchain Coupling.- 6. Concluding Remarks.- Appendix A: Local Bond Order and Local Density in the Peierls Distorted State.- Appendix B: Polaron—Type Solutions.- Appendix C: Acoustic Phonons.- References.- Equilibrium Properties of TTF-TCNQ.- 1. Introduction.- 2. Interaction Scheme.- 2.1. Electron Bands.- 2.2. Coulomb Interactions.- 2.3. Phonons and Electron7—Phonon Interactions.- 2.4. Instabilities.- 3. Coulomb Correlated Electron Gas.- 3.1. Cohesion of TTF-TCNQ.- 3.2. Parquet Approximation — Coupling Constants.- 3.3. Parquet Sums.- 3.4. Exact Theory.- 3.5. Coulomb Interchain Coupling.- 3.6. 4kF Correlations.- 4. CDW Coupling to the Lattice.- 4.1. Harmonic Theory.- 4.2. Quartic Interaction of Phonons.- 4.3. Microscopic Picture — Summary.- 5. Three-Dimensional Ordering.- 5.1. Phase Transitions at 54, 49, and 38 K.- 5.1(a) 2kF Ordering.- 5.1(b) Landau Model for the Sliding Regime (T > 38 K).- 5.1(c) The Commensurate Lock-in at a*/4.- 5.2. Hysteresis in the Temperature Range 38 K < T < 49 K.- 5.3. 4kF Ordering.- 5.4. (p, T) Phase Diagram.- 5.4(a) Experimental Situation.- 5.4(b) Symmetry Analysis.- 5.4(c) The Commensurate Lock-in of 2kF at b*/3.- 5.4(d) The Pressure Dependence of TF and Tx.- 5.5. Conclusion.- References.- Band Structures and Electronic Properties of Metallic Polymer (SN)x and Its Intercalates (SNBry)x.- 1. Introduction.- 1.1. Brief Survey of Band Structure Calculations up to Self-Consistent Calculation.- 1.2. Crystal Structure of (SN)x.- 2. Self-Consistent Numerical Basis Set LCAO Method.- 2.1. Local Density Functional Formalism.- 2.2. Effects of Charge Transfer.- 3. Band Structure and Fermi Surface of (SN)x.- 4. Optical Absorption Spectra of (SN)x.- 5. Fermi Surfaces and Optical Absorption Spectra of (SNBry)x.- 6. Electrical Resistivity in an Interacting Two-Carrier System.- 7. Electrical Resistivity of (SN)x and (SNBry)x.- 7.1. Model.- 7.2. Temperature Dependence and Magnitude of Resistivity.- 7.2.1. Electron—Hole Scattering.- 7.2.2. Carrier—Phonon Scattering.- 7.2.3. Resistivity of (SN)x and (SNBry)x.- 8. Summary.- References.- The Quasi-One-Dimensional Chalcogenides and Halides of Transition Elements.- 1. Introduction.- 1.1. One-Dimensional Compounds and Metal—Metal Bonding.- 1.2. Electron Band Structure Methods.- 2. Metal—Metal Pairing in NbI4.- 2.1. The NBI4 Crystal Structure.- 2.2. Metal—Metal Bonding and the Electronic Structure of NbI4.- 3. Transition Metal Trichalcogenides.- 3.1. Trichalcogenides of Group IV.- 3.1.1. MX3 Structure for Group IV Transition Metals.- 3.1.2. Optical Properties.- 3.1.3. Electronic Structure Calculations.- 3.1.4. Transport Properties.- 3.1.5. Raman and Infrared Spectra of the Group IV Trichalcogenides.- 3.1.6. Intercalation Properties.- 3.2. Trichalcogenides of Group V.- 3.2.1. NbS3.- 3.2.2. TaSe3.- 3.2.3. NbSe3.- 3.2.4. TaS3.- 3.2.5. FeNb3Sel0.- 4. Zirconium and Hafnium Pentatellurides.- 5. Other One-Dimensional Compounds.- 5.1 NbTe4 and TaTe4.- 5.2 Nb3X4.- 5.3 Other Nb Chalcogenides, Halides, and Chalcogenide Halides.- 5.4 K0.30MoO3.- 5.5 TlMo3Se3.- References.- Electronic Structure of NbSe3.- 1. Low-Dimensional Material NbSe3.- 1.1. Introduction.- 1.2. General Characters of MX3 Compounds.- 1.2.1. Structures and Electronic Properties of MX3 Compounds.- 1.2.2. Relation between Crystal Structures and Electronic Properties of MX3.- 1.2.3. Electronic Structure and CDW Transition.- 1.2.4. Important Factors Determining the Electronic Properties of MX3 Compounds.- 1.3. Electronic Properties of NbSe3.- 1.3.1. Structure of NbSe3.- 1.3.2. Experimental Results of NbSe3.- 1.3.3. CDW Transitions and Band Calculation.- 2. Methodology of a Band Calculation.- 2.1. Formalism of a Calculation.- 2.2. Hamiltonian of a System.- 2.3. Basis Functions and Matrix Element.- 2.4. Charge Distribution.- 2.5. Density of States and Brillouin Zone Integral.- 2.6. Summary.- 3. Results of the Band Calculation.- 3.1. Charge Distribution in a Unit Cell.- 3.2. Energy Dispersion.- 3.3. Density of States.- 3.4. Fermi Surfaces.- 4. Discussion.- 4.1. Fermi Surfaces and CDW Transitions.- 4.2. CDW Transitions and Transport Properties.- 4.2.1. Hall Constant.- 4.2.2. Resistivity.- 4.3. Concluding Remarks.- References.- Index of Names.- Index of Subjects.