Ab initio studies on superconductivity in alkali-doped fullerides. (2016)

• Record Type: Book
• Further Information: Note: Yusuke Nomura.
• Authors: Nomura, Yusuke
• Contents: Supervisor's Foreword 1; Supervisor's Foreword 2; Preface; Parts of this thesis have been published in the following journal articles:; Acknowledgments; Contents; 1 Introduction to Superconductivity in Alkali-Doped Fullerides; 1.1 Superconductivity in Alkali-Doped Fullerides; 1.1.1 Historical Background; 1.1.2 Properties of Alkali-Doped Fullerides Revealed by Experiments; 1.1.3 Electronic Structure and Electronic Correlations; 1.1.4 Electron-Phonon Interactions and Phonon Frequencies; 1.1.5 On Applicability of Conventional Mechanism; 1.1.6 Unconventional Mechanisms; 1.2 Aim of the Thesis. 1.3 Outline of the ThesisReferences; 2 Methods: Ab Initio Downfolding and Model-Calculation Techniques; 2.1 Multi-energy-scale Ab Initio Scheme for Correlated Electrons (MACE); 2.1.1 General Framework; 2.1.2 Low-Energy Effective Hamiltonian; 2.2 Ab Initio Downfolding for Electron-Phonon Coupled Systems; 2.2.1 Density Functional Theory; 2.2.2 Maximally Localized Wannier Function; 2.2.3 Constrained Random Phase Approximation; 2.2.4 Density-Functional Perturbation Theory; 2.2.5 Constrained Density-Functional Perturbation Theory; 2.3 Analysis of Low-Energy Hamiltonian. 2.3.1 Dynamical Mean-Field Theory2.3.2 Extended Dynamical Mean-Field Theory; 2.3.3 Impurity Solver: Continuous-Time Quantum Monte Carlo Method; 2.3.4 Simulation of Superconducting State Within Extend DMFT; 2.4 Combining Model Derivation and Model Analysis; 2.4.1 Interfaces; 2.4.2 Overview of Whole Scheme; B. Confirmation of the Equality = t + r in Sect. 2.2.5.2; References; 3 Application of cDFPT to Alkali-Doped Fullerides; 3.1 Calculated Materials and Calculation Conditions; 3.2 cDFPT Results; 3.2.1 Partially Renormalized Phonon Frequencies. 3.2.2 Effective Onsite Interactions Mediated by Phonons3.2.3 Dynamical Structure of Onsite Interaction Including Coulomb and Phonon Contributions Along Real Frequency Axis; 3.3 Comparison Between Partially Renormalized and Fully Renormalized Quantities; 3.3.1 Difference in Frequencies; 3.3.2 Difference in Phonon-Mediated Interactions; 3.4 Smallness of Electron-Phonon Vertex Correction in Downfolding Procedure; References; 4 Analysis of Low-Energy Hamiltonians with Extended DMFT; 4.1 Input Parameters; 4.2 Frequency Dependence of Effective Onsite Interaction; 4.3 Phase Diagram. 4.3.1 Comparison Between Theory and Experiment4.3.2 Accuracy of Phase Boundaries; 4.4 Metal-Insulator Transition; 4.4.1 Physical Quantities at 40 K; 4.4.2 Spectral Functions; 4.5 Nature of Superconductivity; 4.5.1 Gap Function; 4.5.2 Pairing Mechanism; 4.5.3 Possible Explanations on Origin of Dome-Shaped Tc; References; 5 Concluding Remarks; 5.1 Summary of the Thesis; 5.2 Future Issues; References; Curriculum Vitae.
• Publisher Details: Singapore : Springer
• Publication Date: 2016
• Extent: 1 online resource (xx, 143 pages), illustrations (some color)
• Subjects: 537.6/23; Superconductivity; Fullerenes; Alkali metal halides; SCIENCE -- Physics -- Electricity; SCIENCE -- Physics -- Electromagnetism; Alkali metal halides; Fullerenes; Superconductivity; Physics; Strongly Correlated Systems, Superconductivity; Numerical and Computational Physics; Solid State Physics; Electronic books
• Languages: English
• ISBNs: 9789811014420; 9811014426; 9811014418; 9789811014413
• Related ISBNs: 9789811014413
• Notes: Note: Includes bibliographical references.; Note: Online resource; title from PDF title page (SpringerLink, viewed August 11, 2016).
• 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.