Electron-phonon coupled Langevin dynamics for Mott insulators

TL;DR

This paper develops a first-principles stochastic LLG equation for Mott insulators that explicitly includes electron-phonon interactions, enabling accurate modeling of nonequilibrium spin dynamics and thermalization processes.

Contribution

It introduces a microscopic derivation of the stochastic LLG equations incorporating electron-phonon coupling using the Keldysh formalism, improving upon phenomenological models.

Findings

Simulates realistic energy relaxation and thermalization in spin chains.

Reproduces thermodynamic properties accurately at equilibrium.

Shows electron-phonon hybridization in excitation spectra.

Abstract

The Landau-Lifshitz-Gilbert (LLG) equations are widely used to study spin dynamics in Mott insulators. However, because energy dissipation is typically introduced phenomenologically, its validity for describing nonequilibrium processes and long-time dynamics in real materials remains questionable. In this paper, we derive a generalized stochastic LLG equation from first principles for spin-orbital coupled Mott insulators, explicitly incorporating the coupling between electronic degrees of freedom and lattice vibrations. Our approach is based on the path-integral formalism formulated along the Keldysh contour, which naturally accounts for dissipation and thermal fluctuations through interactions with a phonon bath and emergent stochastic noise. We benchmark our theoretical framework by numerically integrating the equations of motion for a two-orbital spin chain coupled to Einstein phonons. The resulting energy relaxation mimics realistic cooling dynamics, exhibits nontrivial transient behavior during thermalization, and accurately reproduces thermodynamic properties upon equilibration. This demonstrates the robustness and reliability of our formalism for capturing both equilibrium and nonequilibrium aspects of dissipative spin dynamics in strongly correlated systems. We further show how electron-phonon coupling induces hybridization between electronic and phononic modes in the excitation spectrum. Finally, we demonstrate how the conventional LLG equations can be recovered as a limiting case of our microscopic theory, and discuss their applicability to real materials.