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arXiv:1606.03393 · Physical review. B./Physical review. B

Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint

Thomas Schäfer, Sergio Ciuchi, Markus Wallerberger, Patrik Thunström, O. Gunnarsson, Giorgio Sangiovanni, G. Rohringer, A. Toschi

Published Dec 5, 2016• 96 citations
arXivHTMLPDF

Abstract

We analyze the highly nonperturbative regime surrounding the Mott-Hubbard metal-to-insulator transition (MIT) by means of dynamical mean field theory (DMFT) calculations at the two-particle level. By extending the results of Sch\"afer et al. [Phys. Rev. Lett. 110, 246405 (2013)] we show the existence of infinitely many lines in the phase diagram of the Hubbard model where the local Bethe-Salpeter equations, and the related irreducible vertex functions, become singular in the charge as well as the particle-particle channel. By comparing our numerical data for the Hubbard model with analytical calculations for exactly solvable systems of increasing complexity [disordered binary mixture (BM), Falicov-Kimball (FK), and atomic limit (AL)], we have (i) identified two different kinds of divergence lines; (ii) classified them in terms of the frequency structure of the associated singular eigenvectors; and (iii) investigated their relation to the emergence of multiple branches in the Luttinger-Ward functional. In this way, we could distinguish the situations where the multiple divergences simply reflect the emergence of an underlying, single energy scale ${\ensuremath{\nu}}^{*}$ below which perturbation theory is no longer applicable, from those where the breakdown of perturbation theory affects, not trivially, different energy regimes. Finally, we discuss the implications of our results on the theoretical understanding of the nonperturbative physics around the MIT and for future developments of many-body algorithms applicable in this regime.

DOI
10.1103/physrevb.94.235108

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We analyze the highly nonperturbative regime surrounding the Mott-Hubbard metal-to-insulator transition (MIT) by means of dynamical mean field theory (DMFT) calculations at the two-particle level. By extending the results of Sch"afer et al. [Phys. Rev. Lett. 110, 246405 (2013)] we show the existence of infinitely many lines in the phase diagram of the Hubbard model where the local Bethe-Salpeter equations, and the related irreducible vertex functions, become singular in the charge as well as the particle-particle channel. By comparing our numerical data for the Hubbard model with analytical calculations for exactly solvable systems of increasing complexity [disordered binary mixture (BM), Falicov-Kimball (FK), and atomic limit (AL)], we have (i) identified two different kinds of divergence lines; (ii) classified them in terms of the frequency structure of the associated singular eigenvectors; and (iii) investigated their relation to the emergence of multiple branches in the Luttinger-Ward functional. In this way, we could distinguish the situations where the multiple divergences simply reflect the emergence of an underlying, single energy scale \ensuremathν∗{\ensuremath{\nu}}^{*}\ensuremathν∗ below which perturbation theory is no longer applicable, from those where the breakdown of perturbation theory affects, not trivially, different energy regimes. Finally, we discuss the implications of our results on the theoretical understanding of the nonperturbative physics around the MIT and for future developments of many-body algorithms applicable in this regime.
We thoroughly analyze the divergences of the irreducible vertex functions occurring in the charge channel of the half-filled Hubbard model in close proximity to the Mott metal-insulator transition (MIT). In particular, by systematically performing dynamical mean-field theory (DMFT) calculations on the two-particle level, we determine the location and the number of the vertex divergences across the whole coexistence region adjacent to the first-order metal-to-insulator transition. We find that the lines in the parameter space, along which the vertex divergences occur, display a qualitatively different shape in the coexisting metallic and insulating phase, which is also associated to an abrupt jump of the number of divergences across the MIT. Physically, the systematically larger number of divergences on the insulating side of the transition reflects the sudden suppression of local charge fluctuation at the MIT. Further, a systematic analysis of the results demonstrates that the number of divergence lines increases as a function of the inverse temperature $\ensuremath{\beta}={({k}_{\mathrm{B}}T)}^{\ensuremath{-}1}$ by approaching the Mott transition in the zero-temperature limit. This makes it possible to identify the zero-temperature MIT as an accumulation point of an infinite number of vertex divergence lines, unveiling the highly nonperturbative nature of the underlying transition.
Identifying the fingerprints of the Mott-Hubbard metal-insulator transition may be quite elusive in correlated metallic systems if the analysis is limited to the single particle level. However, our dynamical mean-field calculations demonstrate that the situation changes completely if the frequency dependence of the two-particle vertex functions is considered: The first nonperturbative precursors of the Mott physics are unambiguously identified well inside the metallic regime by the divergence of the local Bethe-Salpeter equation in the charge channel. In the low-temperature limit this occurs for interaction values where incoherent high-energy features emerge in the spectral function, while at high temperatures it is traceable up to the atomic limit.
In this work, we analyze in detail the occurrence of divergences in the irreducible vertex functions for one of the fundamental models of many-body physics: the Anderson impurity model (AIM). These divergences, a surprising hallmark of the breakdown of many-electron perturbation theory, have been recently observed in several contexts, including the dynamical mean-field solution of the Hubbard model. The numerical calculations for the AIM presented in this work, as well as their comparison with the corresponding results for the Hubbard model, allow us to clarify several open questions about the properties of vertex divergences in a particularly interesting context, the correlated metallic regime at low temperatures. Specifically, our analysis (i) rules out explicitly the transition to a Mott-insulating phase, but not the more general suppression of charge fluctuations (proposed in [O. Gunnarsson et al., Phys. Rev. B 93, 245102 (2016)]), as a necessary condition for the occurrence of vertex divergences, (ii) clarifies their relation with the underlying Kondo physics, and, eventually, (iii) individuates which divergences might also appear on the real-frequency axis in the limit of zero temperature, through the discovered scaling properties of the singular eigenvectors.
Strong repulsive interactions between electrons can lead to a Mott metal-insulator transition. The dynamical mean-field theory (DMFT) explains the critical end point and the hysteresis region usually in terms of single-particle concepts, such as the spectral function and the quasiparticle weight. In this Letter, we reconsider the critical end point of the metal-insulator transition on the DMFT's two-particle level. We show that the relevant eigenvalue and eigenvector of the nonlocal Bethe-Salpeter kernel in the charge channel provide a unified picture of the hysteresis region and of the critical end point of the Mott transition. In particular, they simultaneously explain the thermodynamics of the hysteresis region and the iterative stability of the DMFT equations. This analysis paves the way for a deeper understanding of phase transitions in correlated materials.
We use the dynamical mean-field approximation to study singularities in the self-energy and a two-particle irreducible vertex induced by the metal-insulator transition of the disordered Falicov-Kimball model. We set general conditions for the existence of a critical metal-insulator transition caused by a divergence of the imaginary part of the self-energy. We calculate explicitly the critical behavior of the self-energy for the symmetric and asymmetric disorder distributions. We demonstrate that the metal-insulator transition is preceded by a pole in a two-particle irreducible vertex. We show that unlike the singularity in the self-energy the divergence in the irreducible vertex does not lead to nonanalyticities in measurable physical quantities. We reveal universal features of the critical metal-insulator transition that are transferable also to the Mott-Hubbard transition in the models of the local Fermi liquid.
We analyze the unanalytical structure of metal-insulator transition (MIT) in infinite dimensions. A multiple-valued structure in Green's function and other thermodynamical quantities with respect to the interaction strength U are observed at low temperatures by introducing a transformation into the dynamical mean-field equation of Hubbard model. A complete description of stable, metastable, and unstable phases is established in the regime Uc1(T)<U<Uc2(T).{U}_{c1}(T)<U<{U}_{c2}(T).Uc1​(T)<U<Uc2​(T). The Maxwell construction is performed to evaluate the MIT line U∗(T).{U}^{*}(T).U∗(T). We show how the first-order MIT at U∗(T){U}^{*}(T)U∗(T) for T>0T>0T>0 evolves into the second-order one at Uc2(0){U}_{c2}(0)Uc2​(0) for T=0.T=0.T=0. The phase diagram near MIT is presented.