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

TL;DR

This paper uses first-principles calculations to model the thermodynamics of competing low-energy states in cuprates, explaining phenomena like Mott and pseudogap transitions, nematicity, and Fermi arcs.

Contribution

It introduces a thermodynamic model based on first-principles calculations that captures the interplay of magnetic order and electronic phases in correlated materials.

Findings

Mott transition driven by unbinding of antiphase domain walls

Pseudogap associated with local moment formation

Consistent explanations for nematicity and Fermi arcs

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.