Interaction between electrons and phonons in solids is a key effect defining physical properties of materials such as electrical and thermal conductivity. In transitional metal dichalcogenides (TMDCs) the electron-phonon coupling results in the creation of polarons, quasiparticles that manifest themselves as discrete features in the electronic spectral function. In this study, we report the formation of polarons at the alkali dosed MoSe2 surface, where Rashba-like spin splitting of the conduction band states is caused by an inversion-symmetry breaking electric field. In addition, we observe the crossover from phonon-like to plasmon-like polaronic spectral features at MoSe2 surface with increasing doping. Our findings support the concept of electron-phonon coupling mediated superconductivity in electron-doped layered TMDC materials, observed using ionic liquid gating technology. Furthermore, the discovered spin-splitting at the Fermi level could offer crucial experimental validation for theoretical models of Ising-type superconductivity in these materials.
We present a theoretical study of superconductivity of polarons in the Hubbard-Holstein model. A residual kinematic interaction proportional to the square of the polaron hopping energy between polarons and phonons provides a pairing field for the polarons. We find that superconducting instability in the d-wave channel is possible with small transition temperatures which is maximum in the large to small polaron cross-over region. An s-wave instability is found to be not possible when the effective on-site interaction between polarons is repulsive.
The formation and local symmetry of spin-lattice polaron has been investigated semiclassically in the planar Holstein t-J-like models within the exact diagonalization method. Due to the interplay of strong correlations and electron-lattice interaction, the doped hole may either move freely or lead to the localized spin-lattice distortion and form a Holstein polaron. The formation of polaron breaks the translational symmetry by suppression of antiferromagnetic correlations and inducement of ferromagnetic correlations locally. Moreover, the breaking of local rotational symmetry around the polaro…
We apply weak-coupling perturbation theory to the Holstein molecular crystal model in order to compute an electron-phonon correlation function characterizing the shape and size of the polaron lattice distortion in one, two, and three dimensions. This correlation function is computed exactly to leading order in the electron-phonon coupling constant, permitting a complete description of correlations in any dimension for both isotropic and arbitrarily anisotropic cases. Using this exact result, the width of the polaron is characterized along arbitrary directions. The width of the polaron thus det…
A variational approach is proposed to determine some properties of the adiabatic Holstein-Hubbard model which describes the interactions between a static atomic lattice and an assembly of fermionic charge carriers. The sum of the electronic energy and the lattice elastic energy is proved to have minima with a polaron structure in a certain domain of the phase diagram. Our analytical work consists in the expansion of these energy minima from the zero electronic transfer limit which remarkably holds for a finite amplitude of the onsite Hubbard repulsion and for an unbounded lattice size.
We apply weak-coupling perturbation theory and strong-coupling perturbation theory to the Holstein molecular crystal model in order to elucidate the effects of anisotropy on polaron properties in D dimensions. The ground state energy is considered as a primary criterion through which to study the effects of anisotropy on the self-trapping transition, the self-trapping line associated with this transition, and the adiabatic critical point. The effects of dimensionality and anisotropy on electron-phonon correlations and polaronic mass enhancement are studied, with particular attention given to t…
The single bipolaron problem is examined in the context of the 1D Holstein-Hubbard model, emphasizing analogies and differences with respect to the complementary single polaron physics. The bipolaron band structure below the phonon threshold is revealed, showing a complex relationship between numerous excited bands as the adiabatic limit is approached. Light bipolarons with significant binding energy, the stability of large bipolarons, the small to large bipolaron crossover as a function of the Hubbard repulsion, as well as the bipolaron dissociation, are investigated in detail, disentangling …
We generalize the Momentum Average approximations MA$^{(0)}$ and MA$^{(1)}$ to study the effects of coupling to multiple optical phonons on the properties of a Holstein polaron. As for a single phonon mode, these approximations are numerically very efficient. They become exact for very weak or very strong couplings, and are highly accurate in the intermediate regimes, {\em e.g.} the spectral weights obey exactly the first six, respectively eight, sum rules. Our results show that the effect on ground-state properties is cumulative in nature. In particular, if the effective coupling to one mode …
We study the tunneling dynamics of dopant-induced hole polarons which are self-localized by electron-phonon coupling in a two-dimensional antiferro- magnet. Our treatment is based on a path integral formulation of the adia- batic approximation, combined with many-body tight-binding, instanton, con- strained lattice dynamics, and many-body exact diagonalization techniques. Our results are mainly based on the Holstein-$tJ$ and, for comparison, on the Holstein-Hubbard model. We also study effects of 2nd neighbor hopping and long-range electron-electron Coulomb repulsion. The polaron tunneling dyn…
We utilize an exact variational numerical procedure to calculate the ground state properties of a polaron in the presence of Rashba and linear Dresselhaus spin-orbit coupling. We find that when the linear Dresselhaus spin-orbit coupling approaches the Rashba spin-orbit coupling, the Van-Hove singularity in the density of states will be shifted away from the bottom of the band and finally disappear when the two spin-orbit couplings are tuned to be equal. The effective mass will be suppressed; the trend will become more significant for low phonon frequency. The presence of two dominant spin-orbi…
Based on an exact expression for the self-energy of the Jahn-Teller polaron, we find that symmetry of pseudospin rotation makes the vertex correction much less effective than that for the Holstein polaron. This ineffectiveness brings about a smaller effective mass m^* and a quantitatively differenent large-to-small polaron crossover, as examined by exact diagonalization in a two-site system. In the strong-coupling and antiadiabatic region, a rigorous analytic expression is found for m^*.
We present a diagrammatic Monte Carlo study of the properties of the Hubbard-Holstein bipolaron on a two-dimensional square lattice. With a small Coulomb repulsion, U, and with increasing electron-phonon interaction, and when reaching a value about two times smaller than the one corresponding to the transition of light polaron to heavy polaron, the system suffers a sharp transition from a state formed by two weakly bound light polarons to a heavy, strongly bound on-site bipolaron. Aside from this rather conventional bipolaron a new bipolaron state is found for large U at intermediate and large…
Two-dimensional (2D) crystals have emerged as a class of materials with tuneable carrier density. Carrier doping to 2D semiconductors can be used to modulate manybody interactions and to explore novel composite particles. Holstein polaron is a small composite particle of an electron carrying a cloud of self-induced lattice deformation (or phonons), which has been proposed to play a key role in high-temperature superconductivity and carrier mobility in devices. Here, we report the discovery of Holstein polarons in a surface-doped layered semiconductor, MoS2, where a puzzling 2D superconducting …
The Holstein Molecular Crystal Model is investigated by a strong coupling perturbative method which, unlike the standard Lang-Firsov approach, accounts for retardation effects due to the spreading of the polaron size. The effective mass is calculated to the second perturbative order in any lattice dimensionality for a broad range of (anti)adiabatic regimes and electron-phonon couplings. The crossover from a large to a small polaron state is found in all dimensionalities for adiabatic and intermediate adiabatic regimes. The phonon dispersion largely smooths such crossover which is signalled by …
We study the effects of lattice type on polaron dynamics using a continuous-time quantum Monte-Carlo approach. Holstein and screened Froehlich polarons are simulated on a number of different Bravais lattices. The effective mass, isotope coefficients, ground state energy and energy spectra, phonon numbers, and density of states are calculated. In addition, the results are compared with weak and strong coupling perturbation theory. For the Holstein polaron, it is found that the crossover between weak and strong coupling results becomes sharper as the coordination number is increased. In higher d…
The eigenstate thermalization hypothesis (ETH) is a successful theory that provides sufficient criteria for ergodicity in quantum many-body systems. Most studies were carried out for Hamiltonians relevant for ultracold quantum gases and single-component systems of spins, fermions, or bosons. The paradigmatic example for thermalization in solid-state physics are phonons serving as a bath for electrons. This situation is often viewed from an open-quantum system perspective. Here, we ask whether a minimal microscopic model for electron-phonon coupling is quantum chaotic and whether it obeys ETH, …
The electron-phonon (e-ph) interaction remains of great interest in condensed matter physics and plays a vital role in realizing superconductors, charge-density-waves (CDW), and polarons. We study the two-dimensional Holstein model for e-ph coupling using determinant quantum Monte Carlo across a wide range of its phase diagram as a function of temperature, electron density, dimensionless e-ph coupling strength, and the adiabatic ratio of the phonon frequency to the Fermi energy. We describe the behavior of the CDW correlations, the competition between superconducting and CDW orders and polaron…
The bound states of two electrons in the adiabatic Holstein-Hubbard model are studied numerically in one and two dimensions from the anticontinuous limit. This model involves a competition between a local electron-phonon coupling (with a classical lattice) which tends to form pairs of electrons and the repulsive Hubbard interaction $U \geq 0$ which tends to break them. In 1D, the ground-state always consists in a pair of localized polarons in a singlet state. They are located at the same site for U=0. Increasing U, there is a first order transition at which the bipolaron becomes a spin singlet…
We use determinant quantum Monte Carlo to study the single particle properties of quasiparticles and phonons in a variant of the two-dimensional Holstein model that includes an additional non-linear electron-phonon (e-ph) interaction. We find that a small positive non-linear interaction reduces the effective coupling between the electrons and the lattice, suppresses charge-density wave (CDW) correlations, and hardens the effective phonon frequency. Conversely, a small negative non-linear interaction can enhance the e-ph coupling resulting in heavier quasiparticles, an increased tendency toward…
We study the effect of long-range hoppings on Tc for the two-dimensional (2D) Hubbard model with and without Holstein phonons using parameters evaluated from band-structure calculations for cuprates. Employing the dynamical cluster approximation (DCA) with a quantum Monte Carlo (QMC) cluster solver for a 4-site cluster, we observe that without phonons, the long-range hoppings, t' and t'', generally suppress Tc. We argue that this trend remains valid for larger clusters. In the presence of the Holstein phonons, a finite t' enhances Tc in the under-doped region for the hole-doped system, consist…
By expressing the Holstein-Primakoff transformation in a symmetric form a modified spin-polaron technique utilized on triangular-lattice antiferromagnet is developed. With the technique, we have treated an extended t-J model, calculated the quasiparticle dispersion, and we also compared the the dispersion with that obtained by other method.
When an electron interacts with phonons, the electron can exhibit either free electron-like or polaron-like properties. The latter tends to occur for very strong coupling, and results in a phonon cloud accompanying the electron as it moves, thus raising its mass considerably. We summarize this behaviour for the Holstein model in one, two and three dimensions, and note that the crossover occurs for fairly low coupling strengths compared to those attributed to real materials exhibiting conventional superconductivity.
Dynamical equations for a polaron and bipolaron in a DNA duplex are obtained on the basis of Holstein-Hubbard Hamiltonian. It is shown that in a PolyA/PolyT duplex especially stable is a bipolaron state in which holes are localized on different chains of the duplex. With the use of the polaron and bipolaron free energy, the temperature of bipolaron decay is found to be T_d \approx 350 K which can serve as an approximate estimate of the superconducting transition temperature. The way of constructing superconducting nanowires on the basis of DNA is suggested.
Small polaron behavior in a two dimensional honeycomb net is studied by applying the strong coupling perturbative method to the Holstein molecular crystal model. We find that small optical polarons can be mobile also if the electrons are strongly coupled to the lattice. Before the polarons localize and become very heavy, there is infact a window of {\it e-ph} couplings in which the polarons are small and have masses of order $\simeq 5 - 50$ times the bare band mass according to the value of the adiabaticity parameter. The 2D honeycomb net favors the mobility of small optical polarons in compar…
