Electronic Structure of Rare-Earth Nickelates from First-Principles
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Beschreibung
This thesis demonstrates the value of theoretical approaches in the discovery of new superconducting materials. It reports a detailed study of the recently discovered nickel-oxide (nickelate) superconductors using multiple first-principles computational tools, from density functional theory to dynamical mean field theory. In the context of superconductivity, discoveries have generally been linked to serendipitous experimental discovery; this thesis reports some of the few examples of predictions of new superconductors that have later been realized in practice, a prime example of the significance of the methodology it expounds. Overall, it represents a seminal systematic work in the electronic structure theory of the emergent field of nickelate superconductivity.
This thesis demonstrates the value of theoretical approaches in the discovery of new superconducting materials. It reports a detailed study of the recently discovered nickel-oxide (nickelate) superconductors using multiple first-principles computational tools, from density functional theory to dynamical mean field theory. In the context of superconductivity, discoveries have generally been linked to serendipitous experimental discovery; this thesis reports some of the few examples of predictions of new superconductors that have later been realized in practice, a prime example of the significance of the methodology it expounds. Overall, it represents a seminal systematic work in the electronic structure theory of the emergent field of nickelate superconductivity.
Nominated as an outstanding PhD thesis by Arizona State University, USA Gives an introduction to ab initio approaches to correlated materials Presents a systematic study of the electronic structure theory of nickelate superconductivity
Autor*in
Harrison LaBollita
Themen in »Electronic Structure of Rare-Earth Nickelates from First-Principles«
nickelate superconductors nickel-oxide superconductors layered nickelates Ruddlesden-Popper nickelates rare-earth nickelates density functional band theory dynamical mean-field theory