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  • Letter
  • Open Access

Correlations tune the electronic structure of pentalayer nickelates into the superconducting regime

Paul Worm1, Liang Si2,1,*, Motoharu Kitatani3, Ryotaro Arita3,4, Jan M. Tomczak1, and Karsten Held1,†

  • 1Institute of Solid State Physics, TU Wien, 1040 Vienna, Austria
  • 2School of Physics, Northwest University, Xian 710127, China
  • 3RIKEN Center for Emergent Matter Sciences (CEMS), Wako, Saitama 351-0198, Japan
  • 4Department of Applied Physics, The University of Tokyo, Hongo, Tokyo 113-8656, Japan

  • *liang.si@ifp.tuwien.ac.at
  • †held@ifp.tuwien.ac.at
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Phys. Rev. Materials 6, L091801 – Published 6 September, 2022

DOI: https://doi.org/10.1103/PhysRevMaterials.6.L091801

Abstract

Motivated by the recent discovery of superconductivity in the pentalayer nickelate Nd6Ni5O12 [G. A. Pan et al., Nat. Mater. 21, 160 (2022)], we calculate its electronic structure and superconducting critical temperature. We find that electronic correlations are essential for pushing Nd6Ni5O12 into the superconducting doping range as they shift the electron pockets above the Fermi energy. As a consequence, Nd6Ni5O12 can be described with a single dx2−y2 orbital per Ni. We predict the pentalayer to be overdoped; further improvements in Tc can be expected for a few additional layers. Instead, for the bilayer nickelate Nd3Ni2O6 we find correlations to drive the system into a three-orbital regime also involving the Ni dxz,yz states. We suggest, however, that single-orbital physics with optimal doping can be restored by substituting 60% of the trivalent Nd or La by tetravalent Zr.

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References (67)

  1. J. G. Bednorz and K. A. Müller, Z. Phys. B 64, 189 (1986).
  2. 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).
  3. 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).
  4. M. Osada, B. Y. Wang, K. Lee, D. Li, and H. Y. Hwang, Phys. Rev. Materials 4, 121801(R) (2020).
  5. M. Osada, B. Y. Wang, B. H. Goodge, S. P. Harvey, K. Lee, D. Li, L. F. Kourkoutis, and H. Y. Hwang, Adv. Mater. 33, 2104083 (2021).
  6. S. W. Zeng, C. J. Li, L. E. Chow, Y. Cao, Z. T. Zhang, C. S. Tang, X. M. Yin, Z. S. Lim, J. X. Hu, P. Yang, and A. Ariando, Sci. Adv. 8, eabl9927 (2022).
  7. D. Di Castro, M. Salvato, A. Tebano, D. Innocenti, C. Aruta, W. Prellier, O. I. Lebedev, I. Ottaviani, N. B. Brookes, M. Minola, M. Moretti Sala, C. Mazzoli, P. G. Medaglia, G. Ghiringhelli, L. Braicovich, M. Cirillo, and G. Balestrino, Phys. Rev. B 86, 134524 (2012).
  8. D. Di Castro, C. Cantoni, F. Ridolfi, C. Aruta, A. Tebano, N. Yang, and G. Balestrino, Phys. Rev. Lett. 115, 147001 (2015).
  9. J. Karp, A. S. Botana, M. R. Norman, H. Park, M. Zingl, and A. Millis, Phys. Rev. X 10, 021061 (2020).
  10. A. S. Botana and M. R. Norman, Phys. Rev. X 10, 011024 (2020).
  11. H. Sakakibara, H. Usui, K. Suzuki, T. Kotani, H. Aoki, and K. Kuroki, Phys. Rev. Lett. 125, 077003 (2020).
  12. P. Jiang, L. Si, Z. Liao, and Z. Zhong, Phys. Rev. B 100, 201106(R) (2019).
  13. M. Hirayama, T. Tadano, Y. Nomura, and R. Arita, Phys. Rev. B 101, 075107 (2020).
  14. L.-H. Hu and C. Wu, Phys. Rev. Research 1, 032046(R) (2019).
  15. X. Wu, D. Di Sante, T. Schwemmer, W. Hanke, H. Y. Hwang, S. Raghu, and R. Thomale, Phys. Rev. B 101, 060504(R) (2020).
  16. Y. Nomura, M. Hirayama, T. Tadano, Y. Yoshimoto, K. Nakamura, and R. Arita, Phys. Rev. B 100, 205138 (2019).
  17. G.-M. Zhang, Y.-F. Yang, and F.-C. Zhang, Phys. Rev. B 101, 020501(R) (2020).
  18. M. Jiang, M. Berciu, and G. A. Sawatzky, Phys. Rev. Lett. 124, 207004 (2020).
  19. P. Werner and S. Hoshino, Phys. Rev. B 101, 041104(R) (2020).
  20. L. Si, W. Xiao, J. Kaufmann, J. M. Tomczak, Y. Lu, Z. Zhong, and K. Held, Phys. Rev. Lett. 124, 166402 (2020).
  21. M. Kitatani, L. Si, O. Janson, R. Arita, Z. Zhong, and K. Held, npj Quantum Mater. 5, 59 (2020).
  22. G. A. Pan, D. F. Segedin, H. LaBollita, Q. Song, E. M. Nica, B. H. Goodge, A. T. Pierce, S. Doyle, S. Novakov, D. C. Carrizales, A. T. N'Diaye, P. Shafer, H. Paik, J. T. Heron, J. A. Mason, A. Yacoby, L. F. Kourkoutis, O. Erten, C. M. Brooks, A. S. Botana et al., Nat. Mater. 21, 160 (2022).
  23. H. LaBollita and A. S. Botana, Phys. Rev. B 104, 035148 (2021).
  24. Most recently, related La3Ni2O6 crystals have been synthesized [64].
  25. A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996).
  26. V. I. Anisimov, A. I. Poteryaev, M. A. Korotin, A. O. Anokhin, and G. Kotliar, J. Phys.: Condens. Matter 9, 7359 (1997).
  27. A. I. Lichtenstein and M. I. Katsnelson, Phys. Rev. B 57, 6884 (1998).
  28. K. Held, Adv. Phys. 56, 829 (2007).
  29. G. Kotliar and D. Vollhardt, Phys. Today 57(3), 53 (2004).
  30. A. Toschi, A. A. Katanin, and K. Held, Phys. Rev. B 75, 045118 (2007).
  31. G. Rohringer, H. Hafermann, A. Toschi, A. A. Katanin, A. E. Antipov, M. I. Katsnelson, A. I. Lichtenstein, A. N. Rubtsov, and K. Held, Rev. Mod. Phys. 90, 025003 (2018).
  32. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
  33. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowsk, F. Tran, and L. Marks, wien2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Techn. Universitat, 2019), http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf.
  34. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  35. 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).
  36. P. Haas, F. Tran, and P. Blaha, Phys. Rev. B 79, 085104 (2009).
  37. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevMaterials.6.L091801 for computational details of the DFT, DMFT, and Wannierization, the occupation of the effective Ni dx2−y2 orbital, and the analytic continuation as well as a comparison of different DFT functionals. Additional DFT+DMFT results are also available, and the SM includes the further Refs.  [65, 66, 67].
  38. F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009).
  39. G. H. Wannier, Phys. Rev. 52, 191 (1937).
  40. N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Rev. Mod. Phys. 84, 1419 (2012).
  41. A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, Comput. Phys. Commun. 178, 685 (2008).
  42. J. Kuneš, R. Arita, P. Wissgott, A. Toschi, H. Ikeda, and K. Held, Comput. Phys. Commun. 181, 1888 (2010).
  43. A. Kokalj, J. Mol. Graphics Modell. 17, 176 (1999).
  44. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991).
  45. I. A. Nekrasov, K. Held, G. Keller, D. E. Kondakov, T. Pruschke, M. Kollar, O. K. Andersen, V. I. Anisimov, and D. Vollhardt, Phys. Rev. B 73, 155112 (2006).
  46. G. Lantz, M. Hajlaoui, E. Papalazarou, V. L. R. Jacques, A. Mazzotti, M. Marsi, S. Lupi, M. Amati, L. Gregoratti, L. Si, Z. Zhong, and K. Held, Phys. Rev. Lett. 115, 236802 (2015).
  47. E. Gull, A. J. Millis, A. I. Lichtenstein, A. N. Rubtsov, M. Troyer, and P. Werner, Rev. Mod. Phys. 83, 349 (2011).
  48. N. Parragh, A. Toschi, K. Held, and G. Sangiovanni, Phys. Rev. B 86, 155158 (2012).
  49. M. Wallerberger, A. Hausoel, P. Gunacker, A. Kowalski, N. Parragh, F. Goth, K. Held, and G. Sangiovanni, Comput. Phys. Commun. 235, 388 (2019).
  50. J. E. Gubernatis, M. Jarrell, R. N. Silver, and D. S. Sivia, Phys. Rev. B 44, 6011 (1991).
  51. A. W. Sandvik, Phys. Rev. B 57, 10287 (1998).
  52. J. Kaufmann and K. Held, arXiv:2105.11211.
  53. G. J. Kraberger, R. Triebl, M. Zingl, and M. Aichhorn, Phys. Rev. B 96, 155128 (2017).
  54. D. Bergeron and A.-M. S. Tremblay, Phys. Rev. E 94, 023303 (2016).
  55. M. Kitatani, T. Schäfer, H. Aoki, and K. Held, Phys. Rev. B 99, 041115(R) (2019).
  56. M. Kitatani, R. Arita, T. Schäfer, and K. Held, J. Phys. Mater. 5, 034005 (2022).
  57. 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).
  58. S. Bandyopadhyay, P. Adhikary, T. Das, I. Dasgupta, and T. Saha-Dasgupta, Phys. Rev. B 102, 220502(R) (2020).
  59. Y. Gu, S. Zhu, X. Wang, J. Hu, and H. Chen, Commun. Phys. 3, 84 (2020).
  60. K. Held, L. Si, P. Worm, O. Janson, R. Arita, Z. Zhong, J. M. Tomczak, and M. Kitatani, Front. Phys. 9, 810394 (2022).
  61. E. Pavarini, I. Dasgupta, T. Saha-Dasgupta, O. Jepsen, and O. K. Andersen, Phys. Rev. Lett. 87, 047003 (2001).
  62. K. Lee, B. Y. Wang, M. Osada, B. H. Goodge, T. C. Wang, Y. Lee, S. Harvey, W. J. Kim, Y. Yu, C. Murthy, S. Raghu, L. F. Kourkoutis, and H. Y. Hwang, arXiv:2203.02580.
  63. H. LaBollita and A. S. Botana, Phys. Rev. B 105, 085118 (2022).
  64. Z. Liu, H. Sun, M. Huo, X. Ma, Y. Ji, E. Yi, L. Li, H. Liu, J. Yu, Z. Zhang, Z. Chen, F. Liang, H. Dong, H. Guo, D. Zhong, B. Shen, S. Li, and M. Wang, arXiv:2205.00950.
  65. J. M. Luttinger and J. C. Ward, Phys. Rev. 118, 1417 (1960).
  66. J. M. Luttinger, Phys. Rev. 119, 1153 (1960).
  67. J. T. Heath and K. S. Bedell, New J. Phys. 22, 063011 (2020).

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Phys. Rev. Materials 6, L091801– Published 6 September, 2022
  • Received 24 November 2021
  • Revised 4 April 2022
  • Accepted 4 August 2022
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