Ab Initio Studies on Superconductivity in Alkali-Doped Fullerides

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Label

Ab Initio Studies on Superconductivity in Alkali-Doped Fullerides

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http://libproxy.rpi.edu/login?url=https://ebookcentral.proquest.com/lib/rpi/detail.action?docID=4623057

Instantiates

• Ab Initio Studies on Superconductivity in Alkali-Doped Fullerides

Publication

• Singapore, Springer, 2016

Copyright

• ©2016

Carrier category

online resource

Carrier category code

cr

Carrier MARC source

rdacarrier

Color

multicolored

Content category

text

Content type code

txt

Content type MARC source

rdacontent

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 Thesis -- References -- 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 Theory -- 2.3.2 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 Phonons
• 3.2.3 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 Experiment -- 4.3.2 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

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unknown

Extent

1 online resource (158 pages)

Form of item

online

Isbn

9789811014420

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computer

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rdamedia

Media type code

c

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unknown sound

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remote