Impurity Self-Trapping in Lattice Bose systems

TL;DR

This study maps the phase diagram of a mobile impurity in a 2D Bose-Hubbard model, revealing two self-trapping mechanisms driven by impurity-bath coupling and bath phase transitions, with implications for understanding impurity behavior in correlated lattice bosons.

Contribution

It provides a comprehensive microscopic picture of impurity self-trapping in lattice bosons, identifying mechanisms in superfluid and Mott insulator phases using quantum Monte Carlo simulations.

Findings

Impurity self-trapping occurs via winding number collapse in the superfluid phase.

Localization across the SF-MI transition is controlled by bath compressibility.

Impurity binds quantized excitations in the Mott insulator, causing discrete occupation changes.

Abstract

We map out the global phase diagram of a single mobile impurity in the two-dimensional Bose-Hubbard model, spanning the bath evolution from a compressible superfluid (SF) to an incompressible Mott insulator (MI) and the full range of impurity-bath coupling. Using sign-problem-free worm-algorithm quantum Monte Carlo, we identify two distinct self-trapping mechanisms that organize the entire diagram. In the compressible SF, increasing impurity-bath coupling $|U_{\mathrm{ib}}|$ drives an interaction-driven self-trapping crossover signaled by a collapse of the \emph{impurity} winding number: a light, extended polaron evolves continuously into a heavy polaron and ultimately into a self-trapped state -- a repulsive \emph{saturated bubble} or an attractive \emph{bound cluster} -- even while the bath remains globally superfluid, demonstrating self-trapping without any bath phase transition. By contrast, when the bath is tuned across the SF-MI transition at fixed $U_{\mathrm{ib}}$, localization is compressibility controlled. The vanishing bath compressibility quenches long-wavelength density redistribution and suppresses polaronic dressing, converting the SF polaron into a weakly dressed, nearly free defect upon entering the MI when $|U_{\mathrm{ib}}| \le 8.0$. Then increasing $|U_{\mathrm{ib}}|$ triggers a distinct Mott-specific route: the impurity binds a quantized vacancy or particle excitation, manifested by discrete changes $\Delta N_b=\pm1$ in the total bath occupation. Together, our results provide a unified microscopic picture of impurity self-trapping in correlated lattice bosons, governed by winding collapse in the SF and by compressibility loss and defect quantization across the SF-MI boundary.