Titlebook: Electronic Structure of Rare-Earth Nickelates from First-Principles; Harrison LaBollita Book 2024 The Editor(s) (if applicable) and The Au

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Ab-initio Approaches to Correlated Materials,apters. Ab-initio is Latin for “from the beginning”, which captures perfectly our intentions for the theoretical framework we would like to have. Ideally, we could write down a solvable quantum mechanical theory that builds up from the basic interactions between electrons and ions that can predict a

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Comparing Layered Nickelate Superconductors Within DFT+DMFT, 21:160–164, 2022), we focus on DFT+DMFT calculations for this material and compare it with the infinite-layer nickelate .NiO.. We look at both compounds at the same nominal carrier concentration ., which essentially corresponds to optimal doping in the cuprates. The key result of this chapter is th

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Book 2024cently 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 the

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Jochen A. Werner M.D.,R. Kim Davis M.D.ickelates is highly tunable as the dimensionality changes from quasi-two-dimensional to three-dimensional as .. Specifically, we identify the tunable electronic features to be: the charge-transfer energy, presence of . states around the Fermi level, and the strength of electronic correlations. This chapter is based on results published in ..