Electronic Structure of Rare-Earth Nickelates from First-Principles (Springer Theses)

Supervisor's Foreword
Acknowledgments
Parts of This Thesis Have Been Published in the Following Journal Articles
Contents
1 Introduction
	1.1 Motivation
	1.2 Cuprates and High-Tc Superconductivity
	1.3 Nickelates as Cuprate Analogs
	References
2 Ab-initio Approaches to Correlated Materials
	2.1 Electronic Structure Problem
	2.2 Density-Functional Theory
		2.2.1 Hohenberg and Kohn
		2.2.2 Kohn and Sham
	2.3 Full Potential APW Methods
	2.4 DFT Plus Hubbard U
	2.5 DFT Plus Dynamical Mean-Field Theory
		2.5.1 Green's Function Formalism
		2.5.2 Dynamical Mean-Field Theory
		2.5.3 Quantum Impurity Solvers
	2.6 Analytic Continuation
	2.7 DFT+DMFT in WIEN2k and TRIQS
	References
3 DFT Trends in the Electronic Structure and Magnetic Properties of Reduced Ruddlesden-Popper Nickelates
	3.1 Introduction
	3.2 Methodology
	3.3 Structural Properties
	3.4 Non-magnetic Calculations
	3.5 Magnetic Calculations
	3.6 Summary
	References
4 Comparing Layered Nickelate Superconductors Within DFT+DMFT
	4.1 Introduction
	4.2 Methodology
	4.3 Results
		4.3.1 DFT Electronic Structure
		4.3.2 Correlated Electronic Structure
			4.3.2.1 Self-energies
			4.3.2.2 Spectral Functions
			4.3.2.3 Orbital Occupancies and Occurrence Probabilities
	4.4 Summary
	References
5 Many-Body Trends of Reduced Ruddlesden-Popper Nickelates
	5.1 Introduction
	5.2 Methodology
	5.3 Crystal Structure and Ionic Count
	5.4 Non-interacting Electronic Structure
	5.5 DFT+DMFT Results
		5.5.1 Spectral Properties and Electronic Correlations
		5.5.2 The Role of La(5d) and O(2p) States
		5.5.3 Spin and Charge Statistics
	5.6 Summary and Discussion
	References
6 Conductivity of Infinite-Layer Nickelate as a Probe of Spectator Bands
	6.1 Introduction
	6.2 Methodology
	6.3 Results
		6.3.1 Basic Electronic Structure and Scattering Effects
		6.3.2 Dynamical Interactions Applied to the Nd(5d) Orbitals
	6.4 Summary and Discussion
	References
7 Summary and Outlook
	7.1 Summary
	7.2 Future Directions
	References
A Stabilizing the Calculation of the Self-energy
B Chapter 3 Supplemental Material
	B.1 Energies and Magnetic Moments
	B.2 LS Band Structures
C Chapter 4 Supplemental Material
	C.1 DFT+DMFT Calculations of LaNiO2 at d9 Filling
	C.2 Fermi Surfaces Within DFT for Infinite-Layer and Quintuple-Layer Nickelates at d8.8 Filling
	C.3 Wannierizations
	C.4 Band Basis Mass Enhancements
	References