03734nam 22007575 450 991089017090332120240927130239.03-031-71548-910.1007/978-3-031-71548-8(MiAaPQ)EBC31692139(Au-PeEL)EBL31692139(CKB)36213806900041(DE-He213)978-3-031-71548-8(EXLCZ)993621380690004120240927d2024 u| 0engurcnu||||||||txtrdacontentcrdamediacrrdacarrierElectronic Structure of Rare-Earth Nickelates from First-Principles /by Harrison LaBollita1st ed. 2024.Cham :Springer Nature Switzerland :Imprint: Springer,2024.1 online resource (109 pages)Springer Theses, Recognizing Outstanding Ph.D. Research,2190-50613-031-71547-0 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.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.Springer Theses, Recognizing Outstanding Ph.D. Research,2190-5061SuperconductivitySuperconductorsCondensed matterMaterials scienceData processingElectronic structureQuantum chemistryComputer programsSolid state physicsMathematical physicsComputer simulationSuperconductivityStructure of Condensed MatterElectronic Structure CalculationsElectronic DevicesComputational Physics and SimulationsSuperconductivity.Superconductors.Condensed matter.Materials scienceData processing.Electronic structure.Quantum chemistryComputer programs.Solid state physics.Mathematical physics.Computer simulation.Superconductivity.Structure of Condensed Matter.Electronic Structure Calculations.Electronic Devices.Computational Physics and Simulations.620.112973LaBollita Harrison1770228MiAaPQMiAaPQMiAaPQBOOK9910890170903321Electronic Structure of Rare-Earth Nickelates from First-Principles4249025UNINA