03745nam a22006735i 4500 978-3-031-71548-8 DE-He213 20251030113109.0 cr nn 008mamaa 240927s2024 sz | s |||| 0|eng d 9783031715488 978-3-031-71548-8 10.1007/978-3-031-71548-8 doi TK7872.S8 QC611.9-611.98 TJFD5 bicssc PHFC bicssc TEC021020 bisacsh TGM thema PHFC thema LaBollita, Harrison. author. aut http://id.loc.gov/vocabulary/relators/aut 85107 Electronic Structure of Rare-Earth Nickelates from First-Principles [electronic resource] / by Harrison LaBollita. 1st ed. 2024. Cham : Springer Nature Switzerland : Imprint: Springer, 2024. XIII, 102 p. 41 illus., 39 illus. in color. online resource. text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda Springer Theses, Recognizing Outstanding Ph.D. Research, 2190-5061 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. Superconductivity. 68008 Superconductors. 67787 Condensed matter. 66773 Materials science Data processing. 67985 Electronic structure. 83289 Quantum chemistry Computer programs. 83290 Solid state physics. Mathematical physics. Computer simulation. Superconductivity. 68008 Structure of Condensed Matter. 70434 Electronic Structure Calculations. 83292 Electronic Devices. Computational Physics and Simulations. 65564 SpringerLink (Online service) Springer Nature eBook Printed edition: 9783031715471 Printed edition: 9783031715495 Printed edition: 9783031715501 Springer Theses, Recognizing Outstanding Ph.D. Research, 2190-5061 66370 https://doi.org/10.1007/978-3-031-71548-8 ZDB-2-PHA ZDB-2-SXP 63760 63760