Modelling the newly proposed12 copper-doped lead-apatite3 room-temperature and ambient-pressure superconductor.
Interestingly, the structure was only deposited in the ICSD4 by Bonin, and extracted to the materials-project5 in August 2022, the patent[^WO-2023-027535] was applied for by Lee et al. in August 2021, yet the '99' in LK99 implies some original discovery was in 1999.
As of 1st August 2023; the first electronic structure preprint is on the ArXiv[^2307.16892] (SI available if you download the source tar ball); DFT+U with GGA relaxations, discovering flat Cu band at the Fermi level in the Cu-on-Pb(1) at 10% doping.
[^WO-2023-027535] : WO-2023-027535 (Korean) https://patentimages.storage.googleapis.com/68/45/e1/a434fa90524b34/WO2023027536A1.pdf
[^2307.16892] Griffin, S. M. (2023, July 31). Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite. arXiv. https://doi.org/10.48550/arXiv.2307.16892
Footnotes
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Lee, S., Kim, J., Kim, H.-T., Im, S., An, S., Auh, K. H. (2023, July 22). Superconductor Pb$_{10-x}$Cu$_x$(PO$4$)${6O}$ showing levitation at room temperature and atmospheric pressure and mechanism. arXiv. https://doi.org/10.48550/arXiv.2307.12037 ↩
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Lee, S., Kim, J.-H., Kwon, Y.-W. (2023, July 22). The First Room-Temperature Ambient-Pressure Superconductor. arXiv. https://doi.org/10.48550/arXiv.2307.12008 ↩
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Barinova, A. V., Bonin, M., Pushcharovskii, D. Y., Rastsvetaeva, R., Schenk, K., Dimitrova, O. V. (1998). Crystal structure of a synthetic hydroxylpyromorphite. Kristallografiya, 43, 224–227. ↩
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Search Results - Access Structures. (n.d.). https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=87518&DatabaseToSearch=ICSD. Accessed 25 July 2023, ↩
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mp-1199839: P3Pb5O13 (Hexagonal, P6_3/m, 176). (n.d.). https://next-gen.materialsproject.org/materials/mp-1199839. Accessed 25 July 2023, ↩