We perform single- and multi-band Migdal-Eliashberg (ME) calculations with parameters exctracted from density functional theory (DFT) simulations to study superconductivity in the electric-field-induced 2-dimensional hole gas at the hydrogenated (111) diamond surface. We show that according to the Eliashberg theory it is possible to induce a high-T$_{\text{c}}$ superconducting phase when the system is field-effect doped to a surface hole concentration of $6\times10^{14}\,$cm$^{-2}$, where the Fermi level crosses three valence bands. Starting from the band-resolved electron-phonon spectral functions $α^2F_{jj'}(ω)$ computed ab initio, we iteratively solve the self-consistent isotropic Migdal-Eliashberg equations, in both the single-band and the multi-band formulations, in the approximation of a constant density of states at the Fermi level. In the single-band formulation, we find T$_{\text{c}}\approx40\,$K, which is enhanced between $4\%$ and $8\%$ when the multi-band nature of the system is taken into account. We also compute the multi-band-sensistive quasiparticle density of states to act as a guideline for future experimental works.
We discuss the compatibility of the most accurate experimental data with the ordinary Migdal-Eliashberg theory of superconductivity in the fullerene compound Rb_3C_60. By using different model phonon spectra we conclude that the experimental data can be fitted only by invoking an electron-phonon coupling of order λ\simeq 3. This exceedingly high value is unphysical and it is not consistent with the basic assumptions of the Migdal-Eliashberg theory. On the contrary, by relaxing the adiabatic hypothesis on which the Migdal-Eliashberg theory rests, the experimental data can be fitted by much more…
This paper has been withdrawn. An extended version of this work can be found in E. Cappelluti, C. Grimaldi, L. Pietronero, S. Straessler: Phys. Rev. Lett. 85, 4771 (2000) [cond-mat/0105560] and E. Cappelluti, C. Grimaldi, L. Pietronero, S. Straessler, G.A. Ummarino: Eur. Phys. J. B 21, 383 (2001) [cond-mat/0104457]
The ab initio anisotropic Migdal-Eliashberg formalism has been used to examine the pairing mechanism and the nature of the superconducting gap in the recently discovered lithium-decorated monolayer graphene superconductor. Our results provide evidence that the superconducting transition in Li-decorated monolayer graphene can be explained within a standard phonon-mediated mechanism. We predict a single anisotropic superconducting gap and a critical temperature Tc = 5.1-7.6 K, in very good agreement with the experimental results.
We combine the fully anisotropic Migdal-Eliashberg theory with electron-phonon interpolation based on maximally-localized Wannier functions, in order to perform reliable and highly accurate calculations of the anisotropic temperature-dependent superconducting gap and critical temperature of conventional superconductors. Compared with the widely used McMillan approximation, our methodology yields a more comprehensive and detailed description of superconducting properties, and is especially relevant for the study of layered or low-dimensional systems as well as systems with complex Fermi surface…
In view of some recent works on the role of vertex corrections in the electron-phonon system we readress an important question of the validity of the Migdal-Eliashberg theory. Based on the solution of the Holstein model and inverse coupling constant expansion, we argue that the standard Feynman-Dyson perturbation theory by Migdal and Eliashberg with or without vertex corrections cannot be applied if the electron-phonon coupling constant $λ$ is larger than 1 for any ratio of the phonon and Fermi energies. In the extreme adiabatic limit of the Holstein model electrons collapse into self-trapped …
Recent work on an electron-phonon model in two-dimensions is reviewed and some new results are presented. We utilize both Quantum Monte Carlo simulations and Migdal-Eliashberg theory. The type of electron-ion coupling considered is on-site. Competing instabilities are charge density wave (CDW) and singlet superconductivity. When the electron band is half-filled, the charge density wave dominates. Away from half-filling CDW correlations actually suppress superconductivity.
We show that the Migdal-Eliashberg theory loses validity at a finite value $λ_c$ of the electron-phonon coupling $λ$ regardless of the underlying model Hamiltonian. The value of $λ_c$ is approximately between 3.0 and 3.7. The new phase that emerges at $λ>λ_c$ breaks the lattice translational symmetry. Depending on the filling fraction and crystal symmetry, it is an insulator or a Fermi liquid. Its characteristic feature is a gap or a pronounced depression of the fermionic density of states near the Fermi level. We establish the breakdown from within the Migdal-Eliashberg theory by demonstratin…
Migdal-Eliashberg theory describes the properties of the normal and superconducting states of electron-phonon mediated superconductors based on a perturbative treatment of the electron-phonon interactions. It is necessary to include both electron and phonon self-energies self-consistently in Migdal-Eliashberg theory in order to match numerically exact results from determinantal quantum Monte Carlo in the adiabatic limit. In this work we provide a method to obtain the real-axis solutions of the Migdal-Eliashberg equations with electron and phonon self-energies calculated self-consistently. Our …
We formulate an efficient scheme to perform Migdal-Eliashberg calculation considering the retardation effect from first principles. While the conventional approach requires a huge number of Matsubara frequencies, we show that the intermediate representation of the Green's function [H. Shinaoka et al., Phys. Rev. B 96, 035147 (2017)] dramatically reduces the numerical cost to solve the linearized gap equation. Without introducing any empirical parameter, we demonstrate that we can successfully reproduce the experimental superconducting transition temperature of elemental Nb ($\sim 10$ K) very a…
The high-temperature superconducting state in sulfur trihydride ($T_{C}=203$~K) has been investigated in the context of the non-adiabatic and anharmonic effects. The Migdal-Eliashberg equations and the extended Eliashberg equations, which include the lowest-order vertex corrections, have been solved numerically in the self-consistent way. For $R3m$ crystal structure, the lowest-order vertex corrections decrease the value of the Coulomb pseudopotential from $0.123$ to $0.108$. The anharmonic effects work antagonistically in relation to the vertex corrections shifting the value of $μ^{\star}$ to…
We reassess the validity of Migdal-Eliashberg (ME) theory for coupled electron-phonon systems for large couplings $λ$. Although model calculations have found that ME theory breaks down for $λ\sim 0.5$, it is routinely applied for $λ>1$ to strong coupling superconductors. To resolve this discrepancy it is important to distinguish between {\em bare} parameters, used as input in models, and {\em effective} parameters, derived from experiments. We show explicitly that ME gives accurate results for the critical temperature and the spectral gap for large effective $λ$. This provides quantitative the…
In this paper, through an exhaustive analysis within the Migdal-Eliashberg theory, we show the incompatibility of experimental data of Rb$_3$C$_{60}$ with the basic assumptions of the standard theory of superconductivity. For different models of the electron-phonon spectral function $α^2F(Ω)$ we solve numerically the Eliashberg equations to find which values of the electron-phonon coupling $λ$, of the logarithmic phonon frequency $Ω_{ln}$ and of the Coulomb pseudopotential $μ^*$ reproduce the experimental data of Rb$_3$C$_{60}$. We find that the solutions are essentially independent of the par…
Graphene is the only member of the carbon family from zero- to three-dimensional materials for which superconductivity has not been observed yet. At this time, it is not clear whether the quest for superconducting graphene is hindered by technical challenges, or else by the fluctuation of the order parameter in two dimensions. In this area, ab initio calculations are useful to guide experimental efforts by narrowing down the search space. In this spirit, we investigate from first principles the possibility of inducing superconductivity in doped graphene using the fully anisotropic Migdal-Elias…
High-Tc pairing mechanism absent of hole-pockets in heavily electron-doped FeSe is one of the key unsolved problems in Fe-based superconductors. Here, this problem is attacked by focusing on the higher-order many-body effects neglected in conventional Migdal-Eliashberg formalism. We uncover two significant many-body effects for high-Tc superconductivity: (i) Due to the "vertex correction", the dressed multiorbital Coulomb interaction acquires prominent orbital dependence for low-energy electrons. The dressed Coulomb interaction not only induces the orbital fluctuations, but also magnifies the …
We formulate the Migdal-Eliashberg theory of electron-phonon interactions in terms of classical spins by mapping the free energy to a Heisenberg spin chain in a Zeeman magnetic field. Spin components are energy-integrated normal and anomalous Green's functions and sites of the chain are fermionic Matsubara frequencies. The Zeeman field grows linearly with the spin coordinate and competes with ferromagnetic spin-spin interaction that falls off as the square of the inverse distance. The spin-chain representation makes a range of previously unknown properties plain to see. In particular, infinite…
Molybdenum ditelluride (MoTe$_2$) is attracting considerable interest since it is the archetypal type-II Weyl semimetal and a candidate for topological superconductivity. We investigate the superconducting phase diagram of two MoTe$_2$ polymorphs using the $ab~initio$ anisotropic Migdal-Eliashberg theory, and we show that the superconducting dome originates from the synergistic contribution of the density of states at the Fermi level and the transverse acoustic Te modes in the 1T$^\prime$ phase. We find that the electron and hole pockets carry trivial $s$-wave order parameters of slightly diff…
We theoretically explore the superconducting critical temperature of hole doped blue phosphorene. Implementing the density functional theory calculations, we show that for the hole doped blue phosphorene, the isotropic superconducting state is induced owing to the quite strong electron-phonon coupling. The theory is based on the Migdal-Eliashberg formalism and the critical temperature is obtained through set-of-equations, self-consistency. In addition, we include a vertex correction diagram to the Migdal-Eliashberg formalism. The inclusion of the vertex correction beyond the Migdal-Eliashberg …
Replacement of hydrogen by deuterium in palladium hydride results in higher superconducting temperatures and an anomalous isotope effect that has not been yet fully explained. In this work, we try a new approach to the explanation of the inverse isotope effect in PdH(D). Our approach introduces two new aspects. First, we took into account the experimental evidence that at temperatures below 50 K, the crystal structure of PdH and of PdD is zincblende. Second, we take into account not only the influence of the electron-phonon interaction but also the electron-electron interaction contribution to…
We solve the anisotropic, full-bandwidth and non-adiabatic Eliashberg equations for phonon-mediated superconductivity by fully including the first vertex correction in the electronic self-energy. The non-adiabatic equations are solved numerically here without further approximations, for a one-band model system. We compare the results to those that we obtain by adiabatic full-bandwidth, as well as Fermi-surface restricted Eliashberg-theory calculations. We find that non-adiabatic contributions to the superconducting gap can be positive, negative or negligible, depending on the dimensionality of…
The pairing mechanism and gap structure in Ba122 pnictides have been hotly discussed for long time as one of the central issues in Fe-based superconductors. Here, we attack this problem by taking account of the vertex corrections (VCs) for the Coulomb interaction $U$ ($U$-VCs), which are totally dropped in conventional Migdal-Eliashberg formalism. The $U$-VC in the charge susceptibility induces strong orbital fluctuations, and the $U$-VC also enlarges the orbital-fluctuation-mediated attractive interaction. By analyzing the effective multiorbital Hubbard model for Ba122 pnictides, we find that…
In this paper we discuss the normal and superconducting state properties of two pnictide superconductors, LaOFeAs and LaONiAs, using Migdal-Eliashberg theory and density functional perturbation theory. For pure LaOFeAs, the calculated electron-phonon coupling constant $λ=0.21$ and logarithmic-averaged frequency $ω_{ln}=206 K$, give a maximum $T_c$ of 0.8 K, using the standard Migdal-Eliashberg theory. Inclusion of multiband effects increases the Tc only marginally. To reproduce the experimental $T_c$, a 5-6 times larger coupling constant would be needed. Our results indicate that standard elec…
Fast Real-Axis Eliashberg Calculations: Full-bandwidth solutions beyond the constant density of states approximation
Research Laboratory of Electronics, Massachusetts Institute of Technology（麻省理工学院电子研究实验室）；Institute of Theoretical and Computational Physics, Graz University of Technology（格拉茨工业大学理论与计算物理研究所）
In this paper, we calculate the superconducting critical temperature as a function of pressure, Tc(P ), using a method based on the functional derivative of the critical temperature with the Eliashberg function, dTc/dA2F. The coulomb electron-electron repulsion parameter, mu*(p) at each pressure is obtained in a consistent way by solving the linearized Migdal-Eliashberg equation. This method requires as the starting input only the knowledge of Tc(P ) at the starting pressure. It applies to superconductors for which the Migdal-Eliashberg equations hold. We study Al, a typical BCS weak coupling …
Fermi energies in fullerene compounds and cuprates are extremely small as consequence of the small number of charge carriers and are comparable to the phonon frequency scale. In this situation the conventional Migdal-Eliashberg theory does not hold anymore and nonadiabatic effects need to be taken into account. In previous studies, a generalization of Eliashberg theory in the nonadiabatic regime has been proposed to calculate normal state properties and the onset temperature $T_c$ of the superconductive phase. Here we extend the nonadiabatic theory below $T_c$ where the opening of the supercon…
Electron-phonon interaction plays an important role in metals and can lead to superconductivity and other instabilities. Previous theoretical studies on superconductivity are largely based on the Migdal-Eliashberg theory, which neglects all the vertex corrections to electron-phonon coupling and breaks down in many unconventional superconductors. Here, we go beyond the Migdal-Eliashberg approximation and develop a nonperturbative Dyson-Schwinger equation approach to deal with the superconducting transition. Remarkably, we take into account all the vertex corrections by solving two coupled Ward-…
We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides β-Li$_x$MNCl (M=Ti, Zr, and Hf). The current version of SCDFT is based on the Migdal-Eliashberg theory and has been shown to reproduce accurately experimental superconducting-transition temperatures Tc of a wide range of phonon-mediated superconductors. In the present case, however, our calculated Tc$\leq$4.3 K (M=Zr) and $\leq$10.5 K (M=Hf) are found to be less than a half of the experimental Tc. In addition, Tc obtained in the prese…
Eliashberg's foundational theory of superconductivity is based on the application of Migdal's approximation, which states that vertex corrections to first order electron-phonon scattering are negligible if the ratio between phonon and electron energy scales is small. The resulting theory incorporates the first Feynman diagrams for electron and phonon self-energies. However, the latter is most commonly neglected in numerical analyses. Here we provide an extensive study of full-bandwidth Eliashberg theory in two and three dimensions, where we include the full back reaction of electrons onto the …
We discuss the nature of electron-lattice interaction in optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ samples, using isotope effect (IE) in angle resolved photoemission spectroscopy (ARPES) data. The IE in the ARPES line width and the IE in the ARPES dispersion are both quite large, implying a strong electron-lattice correlation. The strength of the electron-lattice interaction is ``intermediate,'' i.e. stronger than the Migdal-Eliashberg regime but weaker than the small polaron regime, requiring a more general picture of the ARPES ``kink'' than the commonly used Migdal-Eliashberg picture. Th…
In a recent work by Schrodi $\textit{et al}$. [Phys. Rev. B. $\textbf{104}$, L140506 (2021)], the authors find an unconventional superconducting state with a sign-changing order parameter using the Migdal-Eliashberg theory, including the first vertex correction. This unconventional solution arises despite using an isotropic bare electron-phonon coupling in the Hamiltonian. We examine this claim using hybrid quantum Monte Carlo for a single-band Holstein model with a cuprate-like noninteracting band structure and identical parameters to Schrodi $\textit{et al}$.. Our Monte Carlo results for the…
In this article we quantify the possible effects of the breakdown of Migdal's theorem on the electron-phonon (e-p) coupling constant, on the critical temperature and on the superconducting gap by examining different kinds of superconducting materials either with low and high critical temperature. We use the theoretical approach developed by Grimaldi, Pietronero and Strassler [PRB 52, 10516 & 10530 (1995)] on experimental data taken both from literature and from our recent break-junction tunneling experiments in Bi_2Sr_2CaCu_2O_{8+x} (BSCCO) [Physica C 275, 162 (1997) and cond-mat/9612220]. The…
The paradigmatic Migdal-Eliashberg theory of the electron-phonon problem is central to the understanding of superconductivity in conventional metals. This powerful framework is justified by the smallness of the Debye frequency relative to the Fermi energy, and allows an enormous simplification of the full many-body problem. However, superconductivity is found also in many families of strongly-correlated materials, in which there is no {\it a priori} justification for the applicability of Eliashberg theory. In these systems, superconductivity emerges out of an anomalous metallic state, calling …
One of interesting open questions for the high transition temperature (Tc) superconductivity in sulfur hydrides is why high pressure phases of H3S have extremely high Tc's. Recently, it has been pointed out that the presence of the van Hove singularities (vHs) around the Fermi level is crucial. However, while there have been quantitative estimates of Tc based on the Migdal-Eliashberg theory, the energy dependence of the density of states (DOS) has been neglected to simplify the Eliashberg equation. In this study, we go beyond the constant DOS approximation and explicitly consider the electroni…
Critical Role of Hydrogen in Unconventional Superconductors: The Case of Hydrogenated FeSe Layers
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所 和 北京凝聚态物理国家研究中心）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学 物理科学学院）；Songshan Lake Materials Laboratory（松山湖材料实验室）
Hydrogen-based compounds under ultra-high pressure, such as the polyhydrides H$_3$S and LaH$_{10}$, superconduct through the conventional electron-phonon coupling mechanism to attain the record critical temperatures known to date. We demonstrate here that the intrinsic advantages of hydrogen for phonon-mediated superconductivity can be exploited in a completely different system, namely two-dimensional (2D) materials. We find that hydrogen adatoms can strongly enhance superconductivity in 2D materials due to flatband states originating from atomic-like hydrogen orbitals, with a resulting high d…
In the present work we calculate the theoretical tunneling conductance curves of SIN junctions involving high-Tc superconductors, for different possible symmetries of the order parameter (s, d, s+id, s+d, anisotropic s and extended s). To do so, we solve the real-axis Eliashberg equations in the case of an half-filled infinite band. We show that some of the peculiar characteristics of HTSC tunneling curves (dip and hump at eV > Delta, broadening of the gap peak, zero bias and so on) can be explained in the framework of the Migdal-Eliashberg theory. The theoretical dI/dV curves calculated for t…
We analyze the validity of Eliashberg theory of phonon-mediated superconductivity in 2D systems in light of recent extensive Monte-Carlo studies of the Holstein model. Conventional wisdom says that Eliashberg theory is applicable as long as vertex corrections remain small. For small ratio of the phonon energy $Ω_0$ and the Fermi energy $E_F$, this condition is supposed to hold even when the dimensionless electron-phonon coupling $λ$ is larger than one, i.e., in the strong coupling regime. A comparison between various quantities computed in the Migdal approximation and those computed by Quantum…
Pauli paramagnetic susceptibility $χ$ is unaffected by the electron-phonon interaction in the Migdal-Eliashberg context. Fullerene compounds however do not fulfill the adiabatic assumption of Migdal's theorem and nonadiabatic effects are expected to be relevant in these materials. In this paper we investigate the Pauli spin susceptibility in nonadiabatic regime by following a conserving approach based on Ward's identity. We find that a sizable renormalization of $χ$ due to electron-phonon coupling appears when nonadiabatic effects are taken into account. The intrinsic dependence of $χ$ on the …
Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen adatoms to enhance phonon-mediated superconductivity in MXenes, based on first-principles calculations combined with Eliashberg theory. We first demonstrate the stability of three different structural models of hydrogenated Mo- and W-based MXenes. Particularly high critical temperatures of over 30 K are obtained for hydrogenated Mo$_2$N and W$_2$N. Several m…
At present, hydrogen-based compounds constitute one of the most promising classes of materials for applications as a phonon-mediated high-temperature superconductors. Herein, the behavior of the superconducting phase in tellurium hydride (HTe) at high pressure ($p=300$ GPa) is analyzed in details, by using the isotropic Migdal-Eliashberg equations. The chosen pressure conditions are considered here as a case study which corresponds to the highest critical temperature value ($T_{c}$) in the analyzed material, as determined within recent density functional theory simulations. It is found that th…
In the case of Li-intercalated hexagonal boron nitride bilayer (Li-hBN), the vertex corrections of electron-phonon interaction cannot be omitted. This is evidenced by the very high value of the ratio $λω_{D}/\varepsilon_{F}\sim 0.46$, where $λ$ is the electron-phonon coupling constant, $ω_{D}$ is the Debye frequency, and the symbol $\varepsilon_{F}$ represents the Fermi energy. Due to the nonadiabatic effects, the phonon-induced superconducting state in Li-hBN is characterized by the much lower value of critical temperature ($T^{\rm LOVC}_{C}\in\{ 19.1, 15.5, 11.8\}$ K, for $μ^{\star}\in \{0.1…
We apply the density functional theory for superconductors (SCDFT) based on the local-density approximation (LDA) to alkali-doped fullerides A3C60 with the face-centered cubic structure. We evaluate the superconducting transition temperature (Tc) from first principles considering energy dependence of electron-phonon coupling, the mass renormalization, and the retardation effect. The calculated Tc=7.5, 9.0 and 15.7 K for A=K, Rb, Cs are approximately 60 % smaller than the experimentally observed values. Our results strongly suggest necessity to go beyond the framework of the Migdal-Eliashberg t…
