LaBollita, Harrison. creator author. aut http://id.loc.gov/vocabulary/relators/aut SpringerLink (Online service) text sz 2024 1st ed. 2024. monographic eng

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access XIII, 102 p. 41 illus., 39 illus. in color. online resource. 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. Chapter 1: Introduction -- Chapter 2: Ab-initio Approaches to Correlated Materials -- Chapter 3: Dft Trends In The Electronic Structure and Magnetic Properties of Reduced Ruddlesden-popper Nickelates -- Chapter 4: Comparing Layered Nickelate Superconductors Within Dft+Dmft -- Chapter 5: Many-body Trends of Reduced Ruddlesden-popper Nickelates -- Chapter 6: Conductivity of Infinite-layer Nickelate As A Probe of Spectator Bands -- Chapter 7: Summary and Outlook. by Harrison LaBollita. Superconductivity Superconductors Condensed matter Materials science Data processing Electronic structure Quantum chemistry Computer programs Solid state physics Mathematical physics Computer simulation Superconductivity Structure of Condensed Matter Electronic Structure Calculations Electronic Devices Computational Physics and Simulations TK7872.S8 QC611.9-611.98 9783031715488 https://doi.org/10.1007/978-3-031-71548-8 https://doi.org/10.1007/978-3-031-71548-8 240927 20251030113109.0 978-3-031-71548-8