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Magnetic instabilities in three- and higher-dimensional Hubbard models with different lattice geometries: Impact of nonlocal spatial correlations

Marvin Leusch1, Alessandro Toschi2, Andreas Hausoel3, Giorgio Sangiovanni4, and Georg Rohringer5,1

Phys. Rev. B 114, 125138 – Published 31 August, 2026

DOI: https://doi.org/10.1103/pm73-4szs

Abstract

We analyze the impact of the lattice geometry on the thermodynamic transition to magnetically ordered phases in strongly interacting electron systems for various Bravais lattices in three, four, and five dimensions, including both local and nonlocal correlation effects. In a first step we use the dynamical mean-field theory (DMFT), which takes into account purely local correlations, to calculate the magnetic susceptibilities of the Hubbard model on three- (3d-sc), four- (4d-sc), and five- dimensional (5d-sc) simple cubic/hypercubic, as well as on three- dimensional body- (bcc) and face-centered (fcc) cubic lattices, and determine the transition temperature to the corresponding magneticallyordered state. In a second step, we exploit the dynamical vertex approximation (DΓA), a diagrammatic extension of DMFT, to include the effect of nonlocal correlations which are particularly important in the vicinity of the corresponding phase transition. For the bipartite 3d-sc, 4d-sc, 5d-sc, and bcc lattices nonlocal fluctuations lead to a substantial reduction of the DMFT transition temperature consistent to the overall tendency of mean-field approaches to overestimate the stability of ordered phases. As expected, the magnitude of the difference between the DMFT, being exact in the limit of large connectivity/dimensions, and DΓA transition temperatures decreases with increasing coordination number. On a more practical perspective, these results also provide a reasonable guidance to evaluate the expected overestimation of the DMFT ordering temperature for different material geometries. For the fcc lattice, on the other hand, the ordered phase observed in DMFT vanishes completely within DΓA which is consistent with the existence of strong geometric frustration in this lattice.

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References (87)

  1. M. Born and R. Oppenheimer, Zur Quantentheorie der Molekeln, Ann. Phys. 389, 457 (1927).
  2. L. Reining, The GW approximation: Content, successes and limitations, WIREs Comput. Mol. Sci. 8, e1344 (2018).
  3. K. Held, C. Taranto, G. Rohringer, and A. Toschi, Hedin equations, GW, GW+DMFT, and all that, Lecture Notes of the Autumn School 2011 Hands-on LDA+DMFT (Forschungszentrum Juelich GmbH, Juelich, 2011).
  4. P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136, B864 (1964).
  5. J. T. Chayes, L. Chayes, and M. B. Ruskai, Density functional approach to quantum lattice systems, J. Stat. Phys. 38, 497 (1985).
  6. S. Pairault, D. Sénéchal, and A.-M. S. Tremblay, Strong-coupling expansion for the Hubbard model, Phys. Rev. Lett. 80, 5389 (1998).
  7. S. Pairault, D. Sénéchal, and A.-M. S. Tremblay, Strong-coupling perturbation theory of the Hubbard model, Eur. Phys. J. B 16, 85 (2000).
  8. W. Metzner and D. Vollhardt, Correlated lattice fermions in d=∞ dimensions, Phys. Rev. Lett. 62, 324 (1989).
  9. A. Georges and G. Kotliar, Hubbard model in infinite dimensions, Phys. Rev. B 45, 6479 (1992).
  10. A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions, Rev. Mod. Phys. 68, 13 (1996).
  11. K. Held, Electronic structure calculations using dynamical mean field theory, Adv. Phys. 56, 829 (2007).
  12. J. Hubbard, Electron correlations in narrow energy bands, Proc. R. Soc. London Ser. A 276, 238 (1963).
  13. J. Kanamori, Electron correlation and ferromagnetism of transition metals, Prog. Theor. Phys. 30, 275 (1963).
  14. M. C. Gutzwiller, Effect of correlation on the ferromagnetism of transition metals, Phys. Rev. Lett. 10, 159 (1963).
  15. A. Georges and W. Krauth, Numerical solution of the d=∞ Hubbard model: Evidence for a Mott transition, Phys. Rev. Lett. 69, 1240 (1992).
  16. M. Imada, A. Fujimori, and Y. Tokura, Metal-insulator transitions, Rev. Mod. Phys. 70, 1039 (1998).
  17. D. B. McWhan and J. P. Remeika, Metal-insulator transition in (V1−xCrx)2O3, Phys. Rev. B 2, 3734 (1970).
  18. D. B. McWhan, A. Menth, J. P. Remeika, W. F. Brinkman, and T. M. Rice, Metal-insulator transitions in pure and doped V2O3, Phys. Rev. B 7, 1920 (1973).
  19. V. I. Anisimov, I. A. Nekrasov, D. E. Kondakov, T. M. Rice, and M. Sigrist, Orbital-selective Mott-insulator transition in Ca2−xSrxRuO4, Eur. Phys. J. B 25, 191 (2002).
  20. K. Byczuk, M. Kollar, K. Held, Y.-F. Yang, I. A. Nekrasov, T. Pruschke, and D. Vollhardt, Kinks in the dispersion of strongly correlated electrons, Nat. Phys. 3, 168 (2007).
  21. A. Toschi, M. Capone, C. Castellani, and K. Held, Kinks in the electronic specific heat, Phys. Rev. Lett. 102, 076402 (2009).
  22. A. Amaricci, J. C. Budich, M. Capone, B. Trauzettel, and G. Sangiovanni, First-order character and observable signatures of topological quantum phase transitions, Phys. Rev. Lett. 114, 185701 (2015).
  23. G. Rohringer and A. Markov, Orbital magnetic field driven metal-insulator transition in strongly correlated electron systems, Phys. Rev. Lett. 135, 196503 (2025).
  24. D. R. Fus, S. Adler, M. O. Malcolms, A. Vock, K. Held, A. A. Katanin, T. Schäfer, A. Toschi, Magnetic quantum criticality: The role of the Fermi surface geometry, arXiv:2409.04308.
  25. L. Del Re, Two-particle self-consistent approach for broken symmetry phases, SciPost Phys. 18, 077 (2025).
  26. A. I. Lichtenstein, M. I. Katsnelson, and G. Kotliar, Finite-temperature magnetism of transition metals: An ab initio dynamical mean-field theory, Phys. Rev. Lett. 87, 067205 (2001).
  27. A. Hausoel, M. Karolak, E. Şaşıoğlu, A. Lichtenstein, K. Held, A. Katanin, A. Toschi, and G. Sangiovanni, Local magnetic moments in iron and nickel at ambient and Earth's core conditions, Nat. Commun. 8, 16062 (2017).
  28. V. I. Anisimov, A. I. Poteryaev, M. A. Korotin, A. O. Anokhin, and G. Kotliar, First-principles calculations of the electronic structure and spectra of strongly correlated systems: Dynamical mean-field theory, J. Phys.: Condens. Matter 9, 7359 (1997).
  29. G. Rohringer and A. Toschi, Impact of non-local correlations over different energy scales: A dynamical vertex approximation study, Phys. Rev. B 94, 125144 (2016).
  30. L. Del Re and G. Rohringer, Fluctuations analysis of spin susceptibility: Néel ordering revisited in dynamical mean field theory, Phys. Rev. B 104, 235128 (2021).
  31. M. Reitner, L. Del Re, M. Capone, and A. Toschi, Nonperturbative feats in the physics of correlated antiferromagnets, Phys. Rev. Res. 7, 033264 (2025).
  32. G. Rohringer, A. Toschi, A. Katanin, and K. Held, Critical properties of the half-filled Hubbard model in three dimensions, Phys. Rev. Lett. 107, 256402 (2011).
  33. T. Schäfer, F. Geles, D. Rost, G. Rohringer, E. Arrigoni, K. Held, N. Blümer, M. Aichhorn, and A. Toschi, Fate of the false Mott-Hubbard transition in two dimensions, Phys. Rev. B 91, 125109 (2015).
  34. N. Mermin and H. Wagner, Absence of ferromagnetism or antiferromagnetism in one- or two-dimensional isotropic Heisenberg models, Phys. Rev. Lett. 17, 1133 (1966).
  35. G. Rohringer, H. Hafermann, A. Toschi, A. A. Katanin, A. E. Antipov, M. I. Katsnelson, A. I. Lichtenstein, A. N. Rubtsov, and K. Held, Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory, Rev. Mod. Phys. 90, 025003 (2018).
  36. A. Toschi, A. A. Katanin, and K. Held, Dynamical vertex approximation: A step beyond dynamical mean-field theory, Phys. Rev. B 75, 045118 (2007).
  37. A. Valli, T. Schäfer, P. Thunström, G. Rohringer, S. Andergassen, G. Sangiovanni, K. Held, and A. Toschi, Dynamical vertex approximation in its parquet implementation: Application to Hubbard nanorings, Phys. Rev. B 91, 115115 (2015).
  38. A. Kauch, F. Hörbinger, M. Kitatani, G. Li, and K. Held, Interplay between magnetic and superconducting fluctuations in the doped 2D Hubbard model, arXiv:1901.09743.
  39. A. A. Katanin, A. Toschi, and K. Held, Comparing pertinent effects of antiferromagnetic fluctuations in the two- and three-dimensional Hubbard model, Phys. Rev. B 80, 075104 (2009).
  40. K. Held, A. Katanin, and A. Toschi, Dynamical vertex approximation - an introduction, Prog. Theor. Phys. Suppl. 176, 117 (2008).
  41. L. Del Re and A. Toschi, Dynamical vertex approximation for many-electron systems with spontaneously broken SU(2) symmetry, Phys. Rev. B 104, 085120 (2021).
  42. A. N. Rubtsov, M. I. Katsnelson, and A. I. Lichtenstein, Dual fermion approach to nonlocal correlations in the Hubbard model, Phys. Rev. B 77, 033101 (2008).
  43. A. N. Rubtsov, M. I. Katsnelson, A. I. Lichtenstein, and A. Georges, Dual fermion approach to the two-dimensional Hubbard model: Antiferromagnetic fluctuations and Fermi arcs, Phys. Rev. B 79, 045133 (2009).
  44. F. Krien, A. I. Lichtenstein, and G. Rohringer, Fluctuation diagnostic of the nodal/antinodal dichotomy in the Hubbard model at weak coupling: A parquet dual fermion approach, Phys. Rev. B 102, 235133 (2020).
  45. D. Hirschmeier, H. Hafermann, E. Gull, A. I. Lichtenstein, and A. E. Antipov, Mechanisms of finite-temperature magnetism in the three-dimensional Hubbard model, Phys. Rev. B 92, 144409 (2015).
  46. A. Rubtsov, M. Katsnelson, and A. Lichtenstein, Dual boson approach to collective excitations in correlated fermionic systems, Ann. Phys. 327, 1320 (2012).
  47. G. Rohringer, A. Toschi, H. Hafermann, K. Held, V. I. Anisimov, and A. A. Katanin, One-particle irreducible functional approach: A route to diagrammatic extensions of the dynamical mean-field theory, Phys. Rev. B 88, 115112 (2013).
  48. T. Ayral and O. Parcollet, Mott physics and spin fluctuations: A unified framework, Phys. Rev. B 92, 115109 (2015).
  49. T. Ayral and O. Parcollet, Mott physics and spin fluctuations: A functional viewpoint, Phys. Rev. B 93, 235124 (2016).
  50. T. Ayral and O. Parcollet, Mott physics and collective modes: An atomic approximation of the four-particle irreducible functional, Phys. Rev. B 94, 075159 (2016).
  51. E. Müller-Hartmann, Fermions on a lattice in high dimensions, Int. J. Mod. Phys. B 03, 2169 (1989).
  52. H. S. M. Coxeter, Regular Polytopes, 3rd ed. (Dover, New York, 1973).
  53. J. H. Conway, H. Burgiel, and C. Goodman-Strauss, The Symmetries of Things (A K Peters/CRC Press, Wellesley, MA, 2008).
  54. R. Bulla and M. Potthoff, “Linearized” dynamical mean-field theory for the Mott-Hubbard transition, Eur. Phys. J. B 13, 257 (2000).
  55. S. X. Yang, H. Fotso, J. Liu, T. A. Maier, K. Tomko, E. F. D'Azevedo, R. T. Scalettar, T. Pruschke, and M. Jarrell, Parquet approximation for the 4×4 Hubbard cluster, Phys. Rev. E 80, 046706 (2009).
  56. K.-M. Tam, H. Fotso, S.-X. Yang, T.-W. Lee, J. Moreno, J. Ramanujam, and M. Jarrell, Solving the parquet equations for the Hubbard model beyond weak coupling, Phys. Rev. E 87, 013311 (2013).
  57. G. Li, N. Wentzell, P. Pudleiner, P. Thunström, and K. Held, Efficient implementation of the parquet equations: Role of the reducible vertex function and its kernel approximation, Phys. Rev. B 93, 165103 (2016).
  58. G. Li, A. Kauch, P. Pudleiner, and K. Held, The victory project v1.0: An efficient parquet equations solver, Comp. Phys. Commun. 241, 146 (2019).
  59. C. J. Eckhardt, C. Honerkamp, K. Held, and A. Kauch, Truncated unity parquet solver, Phys. Rev. B 101, 155104 (2020).
  60. F. Krien, A. Valli, P. Chalupa, M. Capone, A. I. Lichtenstein, and A. Toschi, Boson-exchange parquet solver for dual fermions, Phys. Rev. B 102, 195131 (2020).
  61. G. V. Astretsov, G. Rohringer, and A. N. Rubtsov, Dual parquet scheme for the two-dimensional Hubbard model: Modeling low-energy physics of high-Tc cuprates with high momentum resolution, Phys. Rev. B 101, 075109 (2020).
  62. M. Pelz, S. Adler, M. Reitner, and A. Toschi, Highly nonperturbative nature of the Mott metal-insulator transition: Two-particle vertex divergences in the coexistence region, Phys. Rev. B 108, 155101 (2023).
  63. O. Gunnarsson, G. Rohringer, T. Schäfer, G. Sangiovanni, and A. Toschi, Breakdown of traditional many-body theories for correlated electrons, Phys. Rev. Lett. 119, 056402 (2017).
  64. M. Reitner, P. Chalupa, L. Del Re, D. Springer, S. Ciuchi, G. Sangiovanni, and A. Toschi, Attractive effect of a strong electronic repulsion: The physics of vertex divergences, Phys. Rev. Lett. 125, 196403 (2020).
  65. P. Chalupa, T. Schäfer, M. Reitner, D. Springer, S. Andergassen, and A. Toschi, Fingerprints of the local moment formation and its Kondo screening in the generalized susceptibilities of many-electron problems, Phys. Rev. Lett. 126, 056403 (2021).
  66. S. Adler, F. Krien, P. Chalupa-Gantner, G. Sangiovanni, and A. Toschi, Non-perturbative intertwining between spin and charge correlations: A “smoking gun” single-boson-exchange result, SciPost Phys. 16, 054 (2024).
  67. T. Moriya, Spin Fluctuations in Itinerant Electron Magnetism, edited by M. Cardona, P. Fulde, and H.-J. Queisser (Springer-Verlag, Berlin, 1985).
  68. L. S. Ornstein and F. Zernike, Integral equation in liquid state theory, Proc. K. Ned. Akad. Wet. 17, 793 (1914).
  69. H. Karunadasa, Q. Huang, B. G. Ueland, P. Schiffer, and R. J. Cava, Ba2LnSbO6 and Sr2LnSbO6 (Ln=Dy, Ho, Gd) double perovskites: Lanthanides in the geometrically frustrating fcc lattice, Proc. Natl. Acad. Sci. USA 100, 8097 (2003).
  70. Y. Kasahara, Y. Takeuchi, T. Itou, R. H. Zadik, Y. Takabayashi, A. Y. Ganin, D. Arčon, M. J. Rosseinsky, K. Prassides, and Y. Iwasa, Spin frustration and magnetic ordering in the s=12 molecular antiferromagnet fcc−Cs3C60, Phys. Rev. B 90, 014413 (2014).
  71. V. K. Sahu, S. S. Ali, M. P. Saravanan, P. D. Babu, A. Thamizhavel, S. K. Panda, and B. Koteswararao, Magnetism and electronic structure of a Jeff=12 fcc lattice Ba2YbTaO6, Phys. Rev. B 112, 224436 (2025).
  72. T. Chatterji, G. J. McIntyre, and P.-A. Lindgard, Antiferromagnetic phase transition and spin correlations in NiO, Phys. Rev. B 79, 172403 (2009).
  73. P. A. Igoshev, M. A. Timirgazin, V. F. Gilmutdinov, A. K. Arzhnikov, and V. Yu Irkhin, Spiral magnetism in the single-band Hubbard model: The Hartree-Fock and slave-boson approaches, J. Phys.: Condens. Matter 27, 446002 (2015).
  74. L. Landau, Theory of phase transformations. I, Zh. Eksp. Teor. Fiz. 7, 19 (1937); 29 - on the theory of phase transitions, in Collected Papers of L.D. Landau, edited by D. Ter Haar (Pergamon, 1965), pp. 193–216.
  75. L. Del Re, M. Capone, and A. Toschi, Dynamical vertex approximation for the attractive Hubbard model, Phys. Rev. B 99, 045137 (2019).
  76. A.-M. Daré, Y. M. Vilk, and A. M. S. Tremblay, Crossover from two- to three-dimensional critical behavior for nearly antiferromagnetic itinerant electrons, Phys. Rev. B 53, 14236 (1996).
  77. R. Bauerschmidt, D. C. Brydges, and G. Slade, Scaling limits and critical behaviour of the 4-dimensional n-component |φ|4 spin model, J. Stat. Phys. 157, 692 (2014).
  78. J. R. Schrieffer and P. A. Wolff, Relation between the Anderson and Kondo Hamiltonians, Phys. Rev. 149, 491 (1966).
  79. M. Ulmke, Ferromagnetism in the Hubbard model on fcc-type lattices, Eur. Phys. J. B 1, 301 (1998).
  80. P. Balla, Y. Iqbal, and K. Penc, Degenerate manifolds, helimagnets, and multi-q chiral phases in the classical Heisenberg antiferromagnet on the face-centered-cubic lattice, Phys. Rev. Res. 2, 043278 (2020).
  81. R. Schick, O. Götze, T. Ziman, R. Zinke, J. Richter, and M. E. Zhitomirsky, Ground-state selection by magnon interactions in a fcc antiferromagnet, Phys. Rev. B 106, 094431 (2022).
  82. J. Oitmaa, Ordered phases in the frustrated fcc lattice antiferromagnet, Phys. Rev. B 108, 014414 (2023).
  83. T. Schauerte and P. G. J. van Dongen, Symmetry breaking in the Hubbard model at weak coupling, Phys. Rev. B 65, 081105(R) (2002).
  84. A. N. Tahvildar-Zadeh, J. K. Freericks, and M. Jarrell, Magnetic phase diagram of the Hubbard model in three dimensions: The second-order local approximation, Phys. Rev. B 55, 942 (1997).
  85. J. Stobbe and G. Rohringer, Consistency of potential energy in the dynamical vertex approximation, Phys. Rev. B 106, 205101 (2022).
  86. I. Titvinidze, J. Stobbe, M. Leusch, and G. Rohringer, Suppression of the charge fluctuations by nonlocal correlations close to the Mott transition: Insights from the ladder dynamical vertex approximation, Phys. Rev. B 112, 155125 (2025).
  87. www.nhr-verein.de.

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