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

'Physics and Chemistry of Materials with B:'. Auflage 198…
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Titel: Theoretical Aspects of Band Structures and Electronic Properties of Pseudo-One-Dimensional Solids

ISBN: 9027719276
EAN: 9789027719270
'Physics and Chemistry of Materials with B:'.
Auflage 1985.
Book.
Sprache: Englisch.
Herausgegeben von Hitomi Kimura, H. Kamimura
Springer Netherlands

31. Oktober 1985 - gebunden - 296 Seiten

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.
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)xand (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.
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