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arXiv:1912.08825

Ab initio description of magnetic polarons in a Mott insulator

Emil Blomquist, Johan Carlström

Published Dec 18, 2019• 1 citation
arXivHTMLPDF

Abstract

Polarons are among the most elementary quasiparticles of interacting quantum matter, consisting of a charge carrier dressed by an excited background. In Mott insulators, they take the form of a dopant surrounded by a distorted spin-background and are expected to dictate effective mass, transport properties and interactions between carriers. Despite the fundamental importance of polarons for the electronic structure of strongly correlated systems, access to their internal structure was only recently realized in experiments, while theoretical results are still lacking due to the sign problem. Here we report unbiased high-precision data obtained from worm-algorithm Monte Carlo that reveal the real-space structure of a polaron in the $t$-$J$ model deep inside the region where the sign problem becomes significant. These results are directly comparable to recent quantum gas microscopy experiments, but give access to significantly lower temperatures.

DOI
10.48550/arxiv.1912.08825

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Abstract Polarons are among the most elementary quasiparticles of interacting quantum matter, consisting of a charge carrier dressed by an excited background. In Mott insulators, they take the form of a dopant surrounded by a distorted spin-background. Despite the fundamental importance of polarons for the electronic structure of strongly correlated systems, access to their internal structure was only recently realized in experiments, while controllable theoretical results are still lacking due to the sign problem. Here we report unbiased high-precision data obtained from worm-algorithm Monte Carlo that reveal the real-space structure of a polaron in the t-J model deep inside the region where the sign problem becomes significant. These results are directly comparable to recent quantum gas microscopy experiments, but give access to significantly lower temperatures.

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Understanding the interplay between charge and spin and its effects on transport is a ubiquitous challenge in quantum many-body systems. In the Fermi-Hubbard model, this interplay is thought to give rise to magnetic polarons, whose dynamics may explain emergent properties of quantum materials such as high-temperature superconductivity. In this work, we use a cold-atom quantum simulator to directly observe the formation dynamics and subsequent spreading of individual magnetic polarons. Measuring the density- and spin-resolved evolution of a single hole in a 2D Hubbard insulator with short-range antiferromagnetic correlations reveals fast initial delocalization and a dressing of the spin background, indicating polaron formation. At long times, we find that dynamics are slowed down by the spin exchange time, and they are compatible with a polaronic model with strong density and spin coupling. Our work enables the study of out-of-equilibrium emergent phenomena in the Fermi-Hubbard model, one dopant at a time.

•Jan 1, 2021•17 citations
Polarons are among the most elementary quasiparticles of interacting quantum matter, consisting of a charge carrier dressed by an excited background. In Mott insulators, they take the form of a dopant surrounded by a distorted spin-background and are expected to dictate effective mass, transport properties and interactions between carriers. Despite the fundamental importance of polarons for the electronic structure of strongly correlated systems, access to their internal structure was only recently realized in experiments, while theoretical results are still lacking due to the sign problem. Here we report unbiased high-precision data obtained from worm-algorithm Monte Carlo that reveal the real-space structure of a polaron in the ttt-JJJ model deep inside the region where the sign problem becomes significant. These results are directly comparable to recent quantum gas microscopy experiments, but give access to significantly lower temperatures.
Abstract Polarons are among the most elementary quasiparticles of interacting quantum matter, consisting of a charge carrier dressed by an excited background. In Mott insulators, they take the form of a dopant surrounded by a distorted spin-background. Despite the fundamental importance of polarons for the electronic structure of strongly correlated systems, access to their internal structure was only recently realized in experiments, while controllable theoretical results are still lacking due to the sign problem. Here we report unbiased high-precision data obtained from worm-algorithm Monte Carlo that reveal the real-space structure of a polaron in the t-J model deep inside the region where the sign problem becomes significant. These results are directly comparable to recent quantum gas microscopy experiments, but give access to significantly lower temperatures.
This article reviews recent theoretical developments in the ab initio study of polarons in materials. The polaron is an emergent quasiparticle that arises from the interaction between electrons and phonons in solids, and consists of an electron or a hole accompanied by a distortion of the crystal lattice. Recent advances in experiments, theory, and computation have made it possible to investigate these quasiparticles with unprecedented detail, reigniting the interest in this classic problem of condensed matter physics. Recent theoretical and computational advances include ab initio calculations of polaron spectral functions, wavefunctions, lattice distortions, and transport and optical properties. These developments provide new insight into polaron physics, but they have evolved somewhat independently from the earlier effective Hamiltonian approaches that laid the foundation of the field. This article aims to bridge these complementary perspectives by placing them within a single unified conceptual framework. To this end, we start by reviewing effective Hamiltonians of historical significance in polaron theory, ab initio techniques based on density functional theory, and many-body first-principles approaches to polarons. After this survey, we outline a general field-theoretic framework that bridges between these diverse approaches to polaron physics. For completeness, we also review recent progress in the study of exciton polarons and self-trapped excitons and their relations to polarons. Beyond the methodology, we discuss recent applications to several classes of materials that attracted attention in the context of polaron physics.
Adding a dopant to an antiferromagnetic spin background disturbs the magnetic order and leads to the formation of a quasiparticle coined the magnetic polaron, which plays a central role in understanding strongly correlated materials. Recently, remarkably detailed insights into the spatial properties of such polarons have been obtained using atoms in optical lattices. Motivated by this we develop a nonperturbative scheme for calculating the wave function of the magnetic polaron in a bilayer antiferromagnet using the self-consistent Born approximation. The scheme includes an infinite number of spin waves, which is crucial for an accurate description of the most interesting regime of strong correlations. Utilizing the developed wave function, we explore the spatial structure of the polaron dressing cloud consisting of magnetically frustrated spins surrounding the hole. Mimicking the nonmonotonic behavior of the antiferromagnetic order, we find that the dressing cloud first decreases and then increases in size with increasing interlayer hopping. The increase reflects the decrease in the magnetic order as a quantum phase transition to a disordered state is approached for large interlayer hopping. We, furthermore, find that the symmetry of the ground state dressing cloud changes as the interlayer coupling increases. Our results should be experimentally accessible using quantum simulation with optical lattices.
Due to significant progress in quantum gas microscopy in recent years, there is a rapidly growing interest in real-space properties of single mobile dopands created in correlated antiferromagnetic (AFM) Mott insulators. However, a detailed numerical description remains challenging, even for simple toy models. As a consequence, previous numerical simulations for large systems were largely limited to T = 0 . To provide guidance for cold-atom experiments, numerical calculations at finite temperature are required. Here, we numerically study the real-time properties of a single mobile hole in the 2D t − J model at finite temperature and draw a comparison to features observed at T = 0 . We find that a three-stage process of hole motion, which was reported at T = 0 , is valid even at finite temperature. However, already at low temperatures, the average hole velocity at long times is not simply proportional to the spin coupling, contrary to the T = 0 behavior. Comparing our finite-temperature numerical results with the experimental data from quantum gas microscopy we find a qualitative disagreement: in experiment, hole spreading speeds up with increasing J / t , while in our numerics it slows down. The latter is consistent with the numerical findings previously reported at T = 0 .
Understanding the interplay between charge and spin and its effects on transport is a ubiquitous challenge in quantum many-body systems.In the Fermi-Hubbard model, this interplay is thought to give rise to magnetic polarons, whose dynamics may explain emergent properties of quantum materials such as high-temperature superconductivity.In this work, we use a cold-atom quantum simulator to directly observe the formation dynamics and subsequent spreading of individual magnetic polarons.Measuring the density-and spin-resolved evolution of a single hole in a 2D Hubbard insulator with short-range antiferromagnetic correlations reveals fast initial delocalization and a dressing of the spin background, indicating polaron formation.At long times, we find that dynamics are slowed down by the spin exchange time, and they are compatible with a polaronic model with strong density and spin coupling.Our work enables the study of out-of-equilibrium emergent phenomena in the Fermi-Hubbard model, one dopant at a time.
Understanding the interplay between charge and spin and its effects on transport is a ubiquitous challenge in quantum many-body systems. In the Fermi-Hubbard model, this interplay is thought to give rise to magnetic polarons, whose dynamics may explain emergent properties of quantum materials such as high-temperature superconductivity. In this work, we use a cold-atom quantum simulator to directly observe the formation dynamics and subsequent spreading of individual magnetic polarons. Measuring the density- and spin-resolved evolution of a single hole in a 2D Hubbard insulator with short-range antiferromagnetic correlations reveals fast initial delocalization and a dressing of the spin background, indicating polaron formation. At long times, we find that dynamics are slowed down by the spin exchange time, and they are compatible with a polaronic model with strong density and spin coupling. Our work enables the study of out-of-equilibrium emergent phenomena in the Fermi-Hubbard model, one dopant at a time.