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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Electronic Structure of Rare-Earth Nickelates from First-Principles

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Conductivity of Infinite-Layer Nickelate as a Probe of Spectator Bands,e Nd(5.) bands and including dynamical interactions on the Nd(5.) orbitals with shifts of the Nd-Ni .-level energy difference. We find a robust conducting pathway in the out-of-plane direction arising from strong hybridization between the Ni-. and Nd(5.) orbitals. This pathway can be “short-circuite

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Wolfgang Kitsche,Ingo Müller,Peter Strehlow discovery. One strategy to address this challenge has been to look for “cuprate analog” materials: alternative transition metal oxides that exhibit ingredients that are considered proxies for cuprate physics. These key ingredients include a quasi-2D structure based on the CuO. planes, a nominal oxi

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From Supercooled Liquids to RFOT,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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Victor I. Mikla,Victor I. Miklad 3–6). We focus in particular on the .–6 nickelates as they fall into the superconducting dome of the cuprates in terms of electron count. We concentrate on understanding the similarities and differences of their electronic structure to the cuprates as well as on comparing them to the already studi

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Harrison LaBollitaNominated as an outstanding PhD thesis by Arizona State University, USA.Gives an introduction to ab initio approaches to correlated materials.Presents a systematic study of the electronic structure th