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  • Letter
  • Open Access

Electronic structure of the putative room-temperature superconductor Pb9Cu(PO4)6O

Liang Si1,2,* and Karsten Held2,†

  • 1School of Physics, Northwest University, Xi'an 710127, China
  • 2Institute of Solid State Physics, TU Wien, 1040 Vienna, Austria

  • *liang.si@ifp.tuwien.ac.at
  • †held@ifp.tuwien.ac.at
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Phys. Rev. B 108, L121110 – Published 20 September, 2023

DOI: https://doi.org/10.1103/PhysRevB.108.L121110

Abstract

A recent paper [Lee et al., J. Kor. Cryst. Growth Cryst. Technol. 33, 61 (2023)] provides some experimental indications that Pb10−xCux(PO4)6O with x≈1, coined LK-99, might be a room-temperature superconductor at ambient pressure. Our density-functional theory (DFT) calculations show lattice parameters and a volume contraction with x, very similar to experiment. The DFT electronic structure shows Cu2+ in a 3d9 configuration with two flat Cu bands crossing the Fermi energy. This puts Pb9Cu(PO4)6O in an ultracorrelated regime and suggests that, without doping, it is a Mott or charge-transfer insulator. If doped, such an electronic structure might support flat-band superconductivity or a correlation-enhanced electron-phonon mechanism, whereas a diamagnet without superconductivity appears to be rather at odds with our results.

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References (42)

  1. J. Bardeen, L. N. Cooper, and J. R. Schrieffer, Phys. Rev. 106, 162 (1957).
  2. J. G. Bednorz and K. A. Müller, Z. Phys. B 64, 189 (1986).
  3. A. P. Drodzov, M. I. Eremets, I. A. Troyan, V. Ksenofontov, and S. I. Shylin, Nature (London) 525, 73 (2015).
  4. D. Li, K. Lee, B. Y. Wang, M. Osada, S. Crossley, H. R. Lee, Y. Cui, Y. Hikita, and H. Y. Hwang, Nature (London) 572, 624 (2019).
  5. S. Zeng, C. S. Tang, X. Yin, C. Li, M. Li, Z. Huang, J. Hu, W. Liu, G. J. Omar, H. Jani, Z. S. Lim, K. Han, D. Wan, P. Yang, S. J. Pennycook, A. T. S. Wee, and A. Ariando, Phys. Rev. Lett. 125, 147003 (2020).
  6. D. Li, B. Y. Wang, K. Lee, S. P. Harvey, M. Osada, B. H. Goodge, L. F. Kourkoutis, and H. Y. Hwang, Phys. Rev. Lett. 125, 027001 (2020).
  7. S. Lee, J. Kim, S. Im, S. An, Y.-W. Kwon, and K. H. Auh, J. Kor. Cryst. Growth Cryst. Technol. 33, 61 (2023).
  8. S. Lee, J.-H. Kim, and Y.-W. Kwon, arXiv:2307.12008.
  9. S. Lee, J. Kim, H.-T. Kim, S. Im, S. An, and K. H. Auh, arXiv:2307.12037.
  10. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
  11. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
  12. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).
  13. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.108.L121110 for information regarding additional DFT and DFT+U results. This includes references to K. Schwarz, P. Blaha, and G. K. H. Madsen, Comput. Phys. Commun. 147, 71 (2002); A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, ibid. 178, 685 (2008); J. Kunes, R. Arita, P. Wissgott, A. Toschi, H. Ikeda, and K. Held, ibid. 181, 1888 (2010); A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995); H. Eskes and G. A. Sawatzky, Phys. Rev. Lett. 61, 1415 (1988); G. H. Wannier, Phys. Rev. 52, 191 (1937); N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Rev. Mod. Phys. 84, 1419 (2012).
  14. S. V. Krivovichev and P. C. Burns, Z. Kristallogr.-Cryst. Mater. 218, 357 (2003).
  15. S.-L. Yang, J. A. Sobota, Y. He, Y. Wang, D. Leuenberger, H. Soifer, M. Hashimoto, D. H. Lu, H. Eisaki, B. Moritz, T. P. Devereaux, P. S. Kirchmann, and Z.-X. Shen, Phys. Rev. B 96, 245112 (2017).
  16. P. Worm, M. Kitatani, J. M. Tomczak, L. Si, and K. Held, Phys. Rev. B 105, 085110 (2022).
  17. G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, and C. A. Marianetti, Rev. Mod. Phys. 78, 865 (2006).
  18. K. Held, Adv. Phys. 56, 829 (2007).
  19. A. Mielke and H. Tasaki, Commun. Math. Phys. 158, 341 (1993).
  20. K. Kuroki, T. Higashida, and R. Arita, Phys. Rev. B 72, 212509 (2005).
  21. V. I. Iglovikov, F. Hébert, B. Grémaud, G. G. Batrouni, and R. T. Scalettar, Phys. Rev. B 90, 094506 (2014).
  22. H. Aoki, J. Supercond. Nov. Magn. 33, 2341 (2020).
  23. Y. Cao, V. Fatemi, S. Fang, K. Watanabe, T. Taniguchi, E. Kaxiras, and P. Jarillo-Herrero, Nature (London) 556, 43 (2018).
  24. L. Balents, C. R. Dean, D. K. Efetov, and A. Young, Nat. Phys. 16, 725 (2020).
  25. H. T. Kim, Sci. Rep. 11, 10329 (2021).
  26. M. Capone, M. Fabrizio, C. Castellani, and E. Tosatti, Science 296, 2364 (2002).
  27. J. Lai, J. Li, P. Liu, Y. Sun, and X.-Q. Chen, J. Mater. Sci. Technol. 171, 66 (2024).
  28. R. Kurleto, S. Lany, D. Pashov, S. Acharya, M. van Schilfgaarde, and D. S. Dessau, arXiv:2308.00698.
  29. J. Cabezas-Escares, N. Barrera, C. Cardenas, and F. Munoz, arXiv:2308.01135.
  30. S. Yang, G. Liu, and Y. Zhong, arXiv:2308.13938.
  31. L. Si, M. Wallerberger, A. Smolyanyuk, S. di Cataldo, J. M. Tomczak, and K. Held, arXiv:2308.04427.
  32. D. M. Korotin, D. Y. Novoselov, A. O. Shorikov, V. I. Anisimov, and A. R. Oganov, arXiv:2308.04301.
  33. C. Yue, V. Christiansson, and P. Werner, arXiv:2308.04976.
  34. J. Liu, T. Yu, J. Li, J. Wang, J. Lai, Y. Sun, X.-Q. Chen, and P. Liu, arXiv:2308.11766.
  35. A. B. Georgescu, arXiv:2308.07295.
  36. K. Kumar, N. Karn, Y. Kumar, and V. Awana, arXiv:2308.03544.
  37. P. Puphal, M. Akbar, M. Hepting, E. Goering, M. Isobe, A. Nugroho, and B. Keimer, arXiv:2308.06256.
  38. Y. Jiang, S. B. Lee, J. Herzog-Arbeitman, J. Yu, X. Feng, H. Hu, D. Călugăru, P. S. Brodale, E. L. Gormley, M. G. Vergniory et al., arXiv:2308.05143.
  39. C. Liu, W. Cheng, X. Zhang, J. Xu, J. Li, Q. Shi, C. Yuan, L. Xu, H. Zhou, S. Zhu, J. Sun, W. Wu, J. Luo, K. Jin, and Y. Li, Phys. Rev. Mater. 7, 084804 (2023).
  40. P. Wang, X. Liu, J. Ge, C. Ji, H. Ji, Y. Liu, Y. Ai, G. Ma, S. Qi, and J. Wang, Quantum Frontiers 2, 10 (2023).
  41. S. Zhu, W. Wu, Z. Li, and J. Luo, arXiv:2308.04353.
  42. P. K. Jain, arXiv:2308.05222 [J. Phys. Chem C (to be published), doi: 10.1021/acs.jpcc.3c05684].

Outline

Information

Phys. Rev. B 108, L121110– Published 20 September, 2023
  • Received 1 August 2023
  • Revised 6 September 2023
  • Accepted 7 September 2023
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