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Effective Quantum Many-Body Theories : = Studies of Electronic Structure & Electron-Phonon Coupled Properties near Interfaces in Superconductors.

紀錄類型:	書目-語言資料,手稿 : Monograph/item
正題名/作者:	Effective Quantum Many-Body Theories :/
其他題名:	Studies of Electronic Structure & Electron-Phonon Coupled Properties near Interfaces in Superconductors.
作者:	Kelley, Michelle Marie.
面頁冊數:	1 online resource (175 pages)
附註:	Source: Dissertations Abstracts International, Volume: 84-12, Section: B.
Contained By:	Dissertations Abstracts International84-12B.
標題:	Materials science. -
電子資源:	click for full text (PQDT)
ISBN:	9798379710866

Effective Quantum Many-Body Theories : = Studies of Electronic Structure & Electron-Phonon Coupled Properties near Interfaces in Superconductors.
Kelley, Michelle Marie.

Effective Quantum Many-Body Theories :Studies of Electronic Structure & Electron-Phonon Coupled Properties near Interfaces in Superconductors. - 1 online resource (175 pages)

Source: Dissertations Abstracts International, Volume: 84-12, Section: B.

Thesis (Ph.D.)--Cornell University, 2023.

Includes bibliographical references

From quantum computers to particle accelerators, superconducting materials are a class of material advancing the development of many modern technologies in ambitious ways. In particle accelerators, superconducting radiofrequency (SRF) cavities offer the most profitable advantages and one of the central goals within the field of SRF research is to improve the underlying technology to make SRF cavities accessible and affordable for commercial-grade particle accelerators. Optimizing recipes for SRF cavities requires carefully-designed experiments, which will reveal new phenomena for theorists to resolve, and requires new theories to suggest and inform further experiments. In this dissertation, we provide a glimpse into this perpetual feedback loop from the theorist's point of view. Specifically, we study electron-phonon mediated superconductors niobium and Nb3Sn and investigate properties of these superconducting materials near interfaces, both internal (grain boundaries) and external (surfaces), where these interfacial defects complicate standard descriptions of bulk superconducting properties.We begin with a continuum description of a superconductor at mesoscopic length-scales using the Bogoliubov-de Gennes method and propose a three-fluid model of dissipation at superconducting surfaces. There, we compute scattering times of Bogoliubov quasiparticles with impurities having scattering strengths informed by ab initio calculations. Then, we treat microscopic interactions more rigorously by working primarily with ab initio methods to model systems with realistic atomic structures using density-functional theory (DFT) and the associated Wannier interpolation techniques to compute refined many-body interactions. We present the first comprehensive ab initio study of grain boundaries in Nb3Sn, where we investigate how grain boundaries impact the electronic structure, defect segregation behavior, and superconducting properties in the material. In addition, we provide a model for a local Tc and propose a way to predict flux-pinning force densities from DFT calculations. Adding in more microscopic details, we proceed to investigations of electron-phonon coupled properties, where we show how phonon and electron-phonon coupled properties manifest at the Nb(100) surface and the 3x1-O/Nb(100) oxide-reconstructed surface in relation to the corresponding properties in bulk niobium. We then introduce the experimental method of helium atom scattering and explain how this technique can probe electron-phonon coupling at a surface of a superconductor. Afterwards, we reveal the first fully ab initio framework to compute inelastic atom-surface scattering intensities that rigorously evaluates the interaction between the surface electrons and the scattering atom, which we compute within a Wannier function basis. We present the predictions of this new method alongside helium scattering measurements and compare the results against two lower levels of theory to demonstrate the improvement among predictions. We conclude with a brief outlook regarding the topics and methods encountered throughout this dissertation, and we emphasize that most of the underlying theoretical approaches we present here are suitable for a wide range of applications and materials, both superconducting and normal-conducting.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2024

Mode of access: World Wide Web

ISBN: 9798379710866Subjects--Topical Terms:

557839
Materials science.
Subjects--Index Terms:

Density-functional theory (DFT)Index Terms--Genre/Form:

554714
Electronic books.

Effective Quantum Many-Body Theories : = Studies of Electronic Structure & Electron-Phonon Coupled Properties near Interfaces in Superconductors.
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