A first-principles-based study of the thermodynamics of competing low-energy states in correlated materials: Example of cuprates

Abstract

We demonstrate how first-principles calculations of many competing low-energy states of a correlated material, here a cuprate, can be used to develop a thermodynamic model of Mott and pseudogap transitions in terms of magnetic short-range order. Mott physics is found in this picture to be driven by an unbinding of the antiphase domain walls, while the pseudogap phenomenon represents local moment formation. We provide explanations for nematicity and Fermi arc formation, and find a striking correspondence with many-body perturbation theory predictions.