TY  - BOOK
AU  - LaBollita,Harrison
ED  - SpringerLink (Online service)
TI  - Electronic Structure of Rare-Earth Nickelates from First-Principles
T2  - Springer Theses, Recognizing Outstanding Ph.D. Research,
SN  - 9783031715488
AV  - TK7872.S8 
PY  - 2024///
CY  - Cham
PB  - Springer Nature Switzerland, Imprint: Springer
KW  - Superconductivity
KW  - Superconductors
KW  - Condensed matter
KW  - Materials science
KW  - Data processing
KW  - Electronic structure
KW  - Quantum chemistry
KW  - Computer programs
KW  - Solid state physics
KW  - Mathematical physics
KW  - Computer simulation
KW  - Structure of Condensed Matter
KW  - Electronic Structure Calculations
KW  - Electronic Devices
KW  - Computational Physics and Simulations
N1  - 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
N2  - 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
UR  - https://doi.org/10.1007/978-3-031-71548-8
ER  -