Si, L., Wallerberger, M., Smolyanyuk, A., di Cataldo, S., Tomczak, J. M., & Held, K. (2024). Pb₁₀₋ₓ Cuₓ(PO₄)₆O: a Mott or charge transfer insulator in need of further doping for (super)conductivity. Journal of Physics: Condensed Matter, 36(6), Article 065601. https://doi.org/10.1088/1361-648X/ad0673
density functional theory; dynamical mean-field theory; high temperature superconductor; strongly correlated electron systems; superconductivtiy; tight binding method; wannier function
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Abstract:
We briefly review the status quo of research on the putative superconductor Pb₉Cu(PO₄)₆O also known as LK-99. Further, we provideab initioderived tight-binding parameters for a two- and five-band model, and solve these in dynamical-mean-field theory. The interaction-to-bandwidth ratio makes LK-99 a Mott or charge transfer insulator. Electron or hole doping (which is different from substituting Pb by Cu and thus differs from LK-99) is required to make it metallic and potentially superconducting.
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Project title:
Elektronische Struktur und Supraleitung in Nickelaten: I 5398-N (FWF - Österr. Wissenschaftsfonds) Vertex-Korrekturen zur Leitfähigkeit: P 36213-N (FWF - Österr. Wissenschaftsfonds) Zentrum für korrelierte Quantenmaterialien und festkörperbasierte Quantensysteme: F 86 (FWF - Österr. Wissenschaftsfonds) Band Interpolation und Topologie Toolkit: P33571-N (FWF - Österr. Wissenschaftsfonds) Quantum phase transitions and collective modes: I 5868-N (FWF - Österr. Wissenschaftsfonds)
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Project (external):
FWF and the French National Research Agency Deutsche Foschungsgemeinschaft
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Project ID:
I 6142 FOR5249
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Research Areas:
Quantum Many-body Systems Physics: 20% Computational Materials Science: 80%
CC BY 4.0
