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  • Letter
  • Open Access

Electronic correlations and universal long-range scaling in kagome metals

Domenico Di Sante1,2,*, Bongjae Kim3, Werner Hanke4, Tim Wehling5,6, Cesare Franchini1,7, Ronny Thomale4, and Giorgio Sangiovanni4

  • 1Department of Physics and Astronomy, University of Bologna, I-40127 Bologna, Italy
  • 2Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York 10010, USA
  • 3Department of Physics, Kunsan University, Gunsan 54150, Republic of Korea
  • 4Institut für Theoretische Physik und Astrophysik and Würzburg-Dresden Cluster of Excellence ct.qmat, Universität Würzburg, D-97074 Würzburg, Germany
  • 5I. Institute of Theoretical Physics, University of Hamburg, Notkestrasse 9, D-22607 Hamburg, Germany
  • 6The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, D-22761 Hamburg, Germany
  • 7Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8, A-1090 Vienna, Austria

  • *domenico.disante@unibo.it

Phys. Rev. Research 5, L012008 – Published 19 January, 2023

DOI: https://doi.org/10.1103/PhysRevResearch.5.L012008

Abstract

We investigate the real-space profile of effective Coulomb interactions in correlated kagome materials. By particularizing to KV3Sb5, Co3Sn2S2, FeSn, and Ni3In, we analyze representative cases that exhibit a large span of correlation-mediated phenomena, and contrast them to prototypical perovskite transition metal oxides. From our constrained random phase approximation studies we find that the on-site interaction strength in kagome metals not only depends on the screening processes at high energy, but also on the low-energy hybridization profile of the electronic density of states. Our results indicate that rescaled by the on-site interaction amplitude, all kagome metals exhibit a universal long-range Coulomb behavior.

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References (64)

  1. M. R. Norman, Colloquium: Herbertsmithite and the search for the quantum spin liquid, Rev. Mod. Phys. 88, 041002 (2016).
  2. A. Mielke, Ferromagnetic ground states for the Hubbard model on line graphs, J. Phys. A: Math. Gen. 24, L73 (1991).
  3. S. A. Parameswaran, R. Roy, and S. L. Sondhi, Fractional quantum Hall physics in topological flat bands, C. R. Phys. 14, 816 (2013).
  4. C. H. Lee, D. P. Arovas, and R. Thomale, Band flatness optimization through complex analysis, Phys. Rev. B 93, 155155 (2016).
  5. D.-S. Ma, Y. Xu, C. S. Chiu, N. Regnault, A. A. Houck, Z. Song, and B. A. Bernevig, Spin-Orbit-Induced Topological Flat Bands in Line and Split Graphs of Bipartite Lattices, Phys. Rev. Lett. 125, 266403 (2020).
  6. I. I. Mazin, H. O. Jeschke, F. Lechermann, H. Lee, M. Fink, R. Thomale, and R. Valentí, Theoretical prediction of a strongly correlated Dirac metal, Nat. Commun. 5, 4261 (2014).
  7. M. Fuchs, P. Liu, T. Schwemmer, G. Sangiovanni, R. Thomale, C. Franchini, and D. Di Sante, Kagome metal-organic frameworks as a platform for strongly correlated electrons, J. Phys. Mater. 3, 025001 (2020).
  8. D. Di Sante, J. Erdmenger, M. Greiter, I. Matthaiakakis, R. Meyer, D. R. Fernández, R. Thomale, E. van Loon, and T. Wehling, Turbulent hydrodynamics in strongly correlated kagome metals, Nat. Commun. 11, 3997 (2020).
  9. M. L. Kiesel and R. Thomale, Sublattice interference in the kagome Hubbard model, Phys. Rev. B 86, 121105(R) (2012).
  10. M. L. Kiesel, C. Platt, and R. Thomale, Unconventional Fermi Surface Instabilities in the Kagome Hubbard Model, Phys. Rev. Lett. 110, 126405 (2013).
  11. S. K. Blau, A string-theory calculation of viscosity could have surprising applications, Phys. Today 58(5), 23 (2005).
  12. M. Polini and A. K. Geim, Viscous electron fluids, Phys. Today 73(6), 28 (2020).
  13. B. R. Ortiz, L. C. Gomes, J. R. Morey, M. Winiarski, M. Bordelon, J. S. Mangum, I. W. H. Oswald, J. A. Rodriguez-Rivera, J. R. Neilson, S. D. Wilson, E. Ertekin, T. M. McQueen, and E. S. Toberer, New kagome prototype materials: Discovery of KV3Sb5,RbV3Sb5, and CsV3Sb5, Phys. Rev. Mater. 3, 094407 (2019).
  14. X. Wu, T. Schwemmer, T. Müller, A. Consiglio, G. Sangiovanni, D. Di Sante, Y. Iqbal, W. Hanke, A. P. Schnyder, M. M. Denner, M. H. Fischer, T. Neupert, and R. Thomale, Nature of Unconventional Pairing in the Kagome Superconductors AV3Sb5 (A=K,Rb,Cs), Phys. Rev. Lett. 127, 177001 (2021).
  15. M. Kang, S. Fang, J.-K. Kim, B. R. Ortiz, S. H. Ryu, J. Kim, J. Yoo, G. Sangiovanni, D. Di Sante, B.-G. Park, C. Jozwiak, A. Bostwick, E. Rotenberg, E. Kaxiras, S. D. Wilson, J.-H. Park, and R. Comin, Twofold van Hove singularity and origin of charge order in topological kagome superconductor CsV3Sb5, Nat. Phys. 18, 301 (2022).
  16. Y. Hu, X. Wu, B. R. Ortiz, S. Ju, X. Han, J. Ma, N. C. Plumb, M. Radovic, R. Thomale, S. D. Wilson, A. P. Schnyder, and M. Shi, Rich nature of van Hove singularities in kagome superconductor CsV3Sb5, Nat. Commun. 13, 2220 (2022).
  17. Y.-X. Jiang, J.-X. Yin, M. M. Denner, N. Shumiya, B. R. Ortiz, G. Xu, Z. Guguchia, J. He, M. S. Hossain, X. Liu, J. Ruff, L. Kautzsch, S. S. Zhang, G. Chang, I. Belopolski, Q. Zhang, T. A. Cochran, D. Multer, M. Litskevich, Z.-J. Cheng, X. P. Yang, Z. Wang, R. Thomale, T. Neupert, S. D. Wilson, and M. Z. Hasan, Unconventional chiral charge order in kagome superconductor KV3Sb5, Nat. Mater. 20, 1353 (2021).
  18. B. R. Ortiz, P. M. Sarte, E. M. Kenney, M. J. Graf, S. M. L. Teicher, R. Seshadri, and S. D. Wilson, Superconductivity in the Z2 kagome metal KV3Sb5, Phys. Rev. Mater. 5, 034801 (2021).
  19. H. Li, T. T. Zhang, T. Yilmaz, Y. Y. Pai, C. E. Marvinney, A. Said, Q. W. Yin, C. S. Gong, Z. J. Tu, E. Vescovo, C. S. Nelson, R. G. Moore, S. Murakami, H. C. Lei, H. N. Lee, B. J. Lawrie, and H. Miao, Observation of Unconventional Charge Density Wave without Acoustic Phonon Anomaly in Kagome Superconductors AV3Sb5 (A=Rb, Cs), Phys. Rev. X 11, 031050 (2021).
  20. C. C. Zhao, L. S. Wang, W. Xia, Q. W. Yin, J. M. Ni, Y. Y. Huang, C. P. Tu, Z. C. Tao, Z. J. Tu, C. S. Gong, H. C. Lei, Y. F. Guo, X. F. Yang, and S. Y. Li, Nodal superconductivity and superconducting domes in the topological kagome metal CsV3Sb5, arXiv:2102.08356.
  21. H. Chen, H. Yang, B. Hu, Z. Zhao, J. Yuan, Y. Xing, G. Qian, Z. Huang, G. Li, Y. Ye, S. Ma, S. Ni, H. Zhang, Q. Yin, C. Gong, Z. Tu, H. Lei, H. Tan, S. Zhou, C. Shen, X. Dong, B. Yan, Z. Wang, and H.-J. Gao, Roton pair density wave in a strong-coupling kagome superconductor, Nature (London) 599, 222 (2021).
  22. T. Neupert, M. M. Denner, J.-X. Yin, R. Thomale, and M. Z. Hasan, Charge order and superconductivity in kagome materials, Nat. Phys. 18, 137 (2022).
  23. Q. Xu, E. Liu, W. Shi, L. Muechler, J. Gayles, C. Felser, and Y. Sun, Topological surface Fermi arcs in the magnetic Weyl semimetal Co3Sn2S2, Phys. Rev. B 97, 235416 (2018).
  24. E. Liu, Y. Sun, N. Kumar, L. Muechler, A. Sun, L. Jiao, S.-Y. Yang, D. Liu, A. Liang, Q. Xu, J. Kroder, V. Süß, H. Borrmann, C. Shekhar, Z. Wang, C. Xi, W. Wang, W. Schnelle, S. Wirth, Y. Chen, S. T. B. Goennenwein, and C. Felser, Giant anomalous Hall effect in a ferromagnetic kagome-lattice semimetal, Nat. Phys. 14, 1125 (2018).
  25. Q. Wang, Y. Xu, R. Lou, Z. Liu, M. Li, Y. Huang, D. Shen, H. Weng, S. Wang, and H. Lei, Large intrinsic anomalous Hall effect in half-metallic ferromagnet Co3Sn2S2 with magnetic Weyl fermions, Nat. Commun. 9, 3681 (2018).
  26. D. F. Liu, A. J. Liang, E. K. Liu, Q. N. Xu, Y. W. Li, C. Chen, D. Pei, W. J. Shi, S. K. Mo, P. Dudin, T. Kim, C. Cacho, G. Li, Y. Sun, L. X. Yang, Z. K. Liu, S. S. P. Parkin, C. Felser, and Y. L. Chen, Magnetic Weyl semimetal phase in a kagome crystal, Science 365, 1282 (2019).
  27. N. Morali, R. Batabyal, P. K. Nag, E. Liu, Q. Xu, Y. Sun, B. Yan, C. Felser, N. Avraham, and H. Beidenkopf, Fermi-arc diversity on surface terminations of the magnetic Weyl semimetal Co3Sn2S2, Science 365, 1286 (2019).
  28. L. Ye, M. Kang, J. Liu, F. von Cube, C. R. Wicker, T. Suzuki, C. Jozwiak, A. Bostwick, E. Rotenberg, D. C. Bell, L. Fu, R. Comin, and J. G. Checkelsky, Massive Dirac fermions in a ferromagnetic kagome metal, Nature (London) 555, 638 (2018).
  29. J.-X. Yin, S. S. Zhang, H. Li, K. Jiang, G. Chang, B. Zhang, B. Lian, C. Xiang, I. Belopolski, H. Zheng, T. A. Cochran, S.-Y. Xu, G. Bian, K. Liu, T.-R. Chang, H. Lin, Z.-Y. Lu, Z. Wang, S. Jia, W. Wang, and M. Z. Hasan, Giant and anisotropic many-body spin–orbit tunability in a strongly correlated kagome magnet, Nature (London) 562, 91 (2018).
  30. L. Ye, M. K. Chan, R. D. McDonald, D. Graf, M. Kang, J. Liu, T. Suzuki, R. Comin, L. Fu, and J. G. Checkelsky, de –van Alphen effect of correlated Dirac states in kagome metal Fe3Sn2, Nat. Commun. 10, 4870 (2019).
  31. N. J. Ghimire and I. I. Mazin, Topology and correlations on the kagome lattice, Nat. Mater. 19, 137 (2020).
  32. M. Kang, L. Ye, S. Fang, J.-S. You, A. Levitan, M. Han, J. I. Facio, C. Jozwiak, A. Bostwick, E. Rotenberg, M. K. Chan, R. D. McDonald, D. Graf, K. Kaznatcheev, E. Vescovo, D. C. Bell, E. Kaxiras, J. van den Brink, M. Richter, M. Prasad Ghimire, J. G. Checkelsky, and R. Comin, Dirac fermions and flat bands in the ideal kagome metal FeSn, Nat. Mater. 19, 163 (2020).
  33. Z. Liu, M. Li, Q. Wang, G. Wang, C. Wen, K. Jiang, X. Lu, S. Yan, Y. Huang, D. Shen, J.-X. Yin, Z. Wang, Z. Yin, H. Lei, and S. Wang, Orbital-selective Dirac fermions and extremely flat bands in frustrated kagome-lattice metal CoSn, Nat. Commun. 11, 4002 (2020).
  34. L. Ye, S. Fang, M. G. Kang, J. Kaufmann, Y. Lee, J. Denlinger, C. Jozwiak, A. Bostwick, E. Rotenberg, E. Kaxiras, D. C. Bell, O. Janson, R. Comin, and J. G. Checkelsky, A flat band-induced correlated kagome metal, arXiv:2106.10824.
  35. F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, and A. I. Lichtenstein, Frequency-dependent local interactions and low-energy effective models from electronic structure calculations, Phys. Rev. B 70, 195104 (2004).
  36. T. Miyake, F. Aryasetiawan, and M. Imada, Ab initio procedure for constructing effective models of correlated materials with entangled band structure, Phys. Rev. B 80, 155134 (2009).
  37. J. M. Tomczak, T. Miyake, R. Sakuma, and F. Aryasetiawan, Effective Coulomb interactions in solids under pressure, Phys. Rev. B 79, 235133 (2009).
  38. L. Vaugier, H. Jiang, and S. Biermann, Hubbard U and Hund exchange J in transition metal oxides: Screening versus localization trends from constrained random phase approximation, Phys. Rev. B 86, 165105 (2012).
  39. P. Werner, M. Casula, T. Miyake, F. Aryasetiawan, A. J. Millis, and S. Biermann, Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe2As2, Nat. Phys. 8, 331 (2012).
  40. P. Werner, R. Sakuma, F. Nilsson, and F. Aryasetiawan, Dynamical screening in La2CuO4, Phys. Rev. B 91, 125142 (2015).
  41. P. Hansmann, T. Ayral, L. Vaugier, P. Werner, and S. Biermann, Long-Range Coulomb Interactions in Surface Systems: A First-Principles Description within Self-Consistently Combined GW and Dynamical Mean-Field Theory, Phys. Rev. Lett. 110, 166401 (2013).
  42. T. Miyake and F. Aryasetiawan, Screened Coulomb interaction in the maximally localized Wannier basis, Phys. Rev. B 77, 085122 (2008).
  43. E. Şaşıoğlu, C. Friedrich, and S. Blügel, Effective Coulomb interaction in transition metals from constrained random-phase approximation, Phys. Rev. B 83, 121101(R) (2011).
  44. M. Kaltak, Merging GW with DMFT, Ph.D. thesis, University of Vienna, 2015.
  45. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996).
  46. A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, wannier90: A tool for obtaining maximally-localised Wannier functions, Comput. Phys. Commun. 178, 685 (2008).
  47. C. Franchini, R. Kováčik, M. Marsman, S. S. Murthy, J. He, C. Ederer, and G. Kresse, Maximally localized wannier functions in LaMnO within PBE+U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites, J. Phys.: Condens. Matter 24, 235602 (2012).
  48. We included around 200 unoccupied bands, a 9×9×6k mesh (9×9×9 only for Co3Sn2S2 due to its rhombohedral lattice structure with the space group R3¯m), and a 600 eV cutoff to calculate the dielectric function and properly include local-field effects. The Perdew-Burke-Ernzerhof functional revised for solid is used in all calculations [63]. Partial occupancies fj in Eq. (1) are computed by the method of Methfessel-Paxton with a smearing of 0.2 eV. In the construction of Wannier functions, d and p orbitals are always considered, and the following energy windows for the disentanglement are set: [−5.5,5.0] eV for KV3Sb5, [−8.2,7.8] eV for Co3Sn2S2, [−5.7,6.8] eV for FeSn, and [−4.9,7.6] eV for Ni3In. No optimization of Wannier functions spread is performed after the disentanglement.
  49. D. Di Sante, B. Kim, W. Hanke, T. Wehling, C. Franchini, R. Thomale, and G. Sangiovanni, Zenodo (2022), doi:10.5281/zenodo.7312039.
  50. E. G. C. P. van Loon, M. Rösner, M. I. Katsnelson, and T. O. Wehling, Random phase approximation for gapped systems: Role of vertex corrections and applicability of the constrained random phase approximation, Phys. Rev. B 104, 045134 (2021).
  51. C. Honerkamp, H. Shinaoka, F. F. Assaad, and P. Werner, Limitations of constrained random phase approximation downfolding, Phys. Rev. B 98, 235151 (2018).
  52. X.-J. Han, P. Werner, and C. Honerkamp, Investigation of the effective interactions for the Emery model by the constrained random-phase approximation and constrained functional renormalization group, Phys. Rev. B 103, 125130 (2021).
  53. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevResearch.5.L012008 for a table of on-site Coulomb interaction parameters, which includes Refs. [14, 64].
  54. B. Kim, P. Liu, J. M. Tomczak, and C. Franchini, Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites, Phys. Rev. B 98, 075130 (2018).
  55. K. Ohno, Some remarks on the Pariser-Parr-Pople method, Theoret. Chim. Acta 2, 219 (1964).
  56. M. J. S. Dewar and W. Thiel, A semiempirical model for the two-center repulsion integrals in the NDDO approximation, Theoret. Chim. Acta 46, 89 (1977).
  57. R. Resta, Thomas-Fermi dielectric screening in semiconductors, Phys. Rev. B 16, 2717 (1977).
  58. L. Huang and H. Lu, Signatures of Hundness in kagome metals, Phys. Rev. B 102, 125130 (2020).
  59. M. Li, Q. Wang, G. Wang, Z. Yuan, W. Song, R. Lou, Z. Liu, Y. Huang, Z. Liu, H. Lei, Z. Yin, and S. Wang, Dirac cone, flat band and saddle point in kagome magnet YMn6Sn6, Nat. Commun. 12, 3129 (2021).
  60. J. Zhao, W. Wu, Y. Wang, and S. A. Yang, Electronic correlations in the normal state of the kagome superconductor KV3Sb5, Phys. Rev. B 103, L241117 (2021).
  61. Y. Xie, L. Chen, T. Chen, Q. Wang, Q. Yin, J. R. Stewart, M. B. Stone, L. L. Daemen, E. Feng, H. Cao, H. Lei, Z. Yin, A. H. MacDonald, and P. Dai, Spin excitations in metallic kagome lattice FeSn and CoSn, Commun. Phys. 4, 240 (2021).
  62. X. Cao, T. Ayral, Z. Zhong, O. Parcollet, D. Manske, and P. Hansmann, Chiral d-wave superconductivity in a triangular surface lattice mediated by long-range interaction, Phys. Rev. B 97, 155145 (2018).
  63. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces, Phys. Rev. Lett. 100, 136406 (2008).
  64. M. Y. Jeong, H.-J. Yang, H. S. Kim, Y. B. Kim, S. B. Lee, and M. J. Han, Crucial role of out-of-plane Sb p orbitals in Van Hove singularity formation and electronic correlations in the superconducting kagome metal CsV3Sb5, Phys. Rev. B 105, 235145 (2022).

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