LEADER 03734nam 22007575 450 001 9910890170903321 005 20240927130239.0 010 $a3-031-71548-9 024 7 $a10.1007/978-3-031-71548-8 035 $a(MiAaPQ)EBC31692139 035 $a(Au-PeEL)EBL31692139 035 $a(CKB)36213806900041 035 $a(DE-He213)978-3-031-71548-8 035 $a(EXLCZ)9936213806900041 100 $a20240927d2024 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aElectronic Structure of Rare-Earth Nickelates from First-Principles /$fby Harrison LaBollita 205 $a1st ed. 2024. 210 1$aCham :$cSpringer Nature Switzerland :$cImprint: Springer,$d2024. 215 $a1 online resource (109 pages) 225 1 $aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5061 311 $a3-031-71547-0 327 $aChapter 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. 330 $aThis thesis demonstrates the value of theoretical approaches in the discovery of new superconducting materials. It reports a detailed study of the recently discovered nickel-oxide (nickelate) superconductors using multiple first-principles computational tools, from density functional theory to dynamical mean field theory. In the context of superconductivity, discoveries have generally been linked to serendipitous experimental discovery; this thesis reports some of the few examples of predictions of new superconductors that have later been realized in practice, a prime example of the significance of the methodology it expounds. Overall, it represents a seminal systematic work in the electronic structure theory of the emergent field of nickelate superconductivity. 410 0$aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5061 606 $aSuperconductivity 606 $aSuperconductors 606 $aCondensed matter 606 $aMaterials science$xData processing 606 $aElectronic structure 606 $aQuantum chemistry$xComputer programs 606 $aSolid state physics 606 $aMathematical physics 606 $aComputer simulation 606 $aSuperconductivity 606 $aStructure of Condensed Matter 606 $aElectronic Structure Calculations 606 $aElectronic Devices 606 $aComputational Physics and Simulations 615 0$aSuperconductivity. 615 0$aSuperconductors. 615 0$aCondensed matter. 615 0$aMaterials science$xData processing. 615 0$aElectronic structure. 615 0$aQuantum chemistry$xComputer programs. 615 0$aSolid state physics. 615 0$aMathematical physics. 615 0$aComputer simulation. 615 14$aSuperconductivity. 615 24$aStructure of Condensed Matter. 615 24$aElectronic Structure Calculations. 615 24$aElectronic Devices. 615 24$aComputational Physics and Simulations. 676 $a620.112973 700 $aLaBollita$b Harrison$01770228 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910890170903321 996 $aElectronic Structure of Rare-Earth Nickelates from First-Principles$94249025 997 $aUNINA