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First-principles investigation of electron-phonon interactions in novel superconductors

Despite over 100 years of scientific research, a full understanding of superconductivity remains elusive. While it is known that the electron-phonon interaction is responsible for the formation of Cooper pairs in conventional superconductors, many superconductors exhibit behaviour suggestive of more exotic pairing mechanisms. In this thesis, two novel superconducting materials are considered, monolayer transition metal dichalcogenide, MoS<sub>2</sub>, and iron-based superconductor, LaFeAsO<sub>1−x</sub>F<sub>x</sub>. The former is ideal for the study of the electron-phonon interaction, as it not only has potential applications as an atomically thin transistor, but also displays a dome-shaped superconductive state as a function of electron doping. In the latter, the superconductive state emerges from a magnetic parent compound upon flourine doping. Its high critical temperature is thought to be enhanced by magnetic fluctuation rather than being purely phonon-mediated. By using novel first-principles techniques, the electron-phonon interaction in electron doped single-layer MoS<sub>2</sub> is investigated. The superconducting gap is calculated using the Migdal-Eliashberg theory, and by considering the electronic structure and lattice dynamics in this material, an explanation is provided for the experimentally observed doping-dependent critical temperature in this material. The origin of the doping-induced transition from a magnetic phase to a nonmagnetic phase in LaFeAsO<sub>1−x</sub>F<sub>x</sub> is determined. A new model to capture the effects of the fluorine dopants is developed, which has implications for the electron-phonon interaction in this material.

Identiferoai:union.ndltd.org:bl.uk/oai:ethos.bl.uk:655037
Date January 2014
CreatorsFisher, Harry
ContributorsGiustino, Feliciano
PublisherUniversity of Oxford
Source SetsEthos UK
Detected LanguageEnglish
TypeElectronic Thesis or Dissertation
Sourcehttp://ora.ox.ac.uk/objects/uuid:1f2fee8c-28fa-4d2f-998f-ec6abf81de3e

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