Inversion of lattice models from the observations of microscopic degrees of freedom: parameter estimation with uncertainty quantification

Abstract

Experimental advances in condensed matter physics and material science have enabled ready access to atomic-resolution images, with resolution of modern tools often sufficient to extract minute details of symmetry-breaking distortions such as polarization, octahedra tilts, or other structure-coupled order parameters. The patterns of observed distortions in turn contain the information on microscopic driving forces defining the development of materials microstructure and associated thermodynamics. However, the analysis of underpinning physical models from experimentally observed microscopic degrees of freedom remains a largely unresolved issue. Here, we explore such an approach using the paradigmatic Ising model on a square lattice. We show that the microscopic parameters of the Ising model both for ferromagnetic and antiferromagnetic case can be extracted from the spin configurations for temperatures an order of magnitude higher than the phase transition and perform uncertainty analysis for such reconstructions. This suggests that microscopic observations of materials with sufficiently high precision can provide information on generative physics at temperatures well above corresponding phase transition, opening new horizons for scientific exploration via high-resolution imaging.