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.

20 pgs, 13 figures

References in corpus (6)

• Theory of Intertwined Orders in High Temperature Superconductors
• The Origin and Non-quasiparticle Nature of Fermi Arcs in Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+\delta }$
• Imaging nanoscale Fermi surface variations in an inhomogeneous superconductor
• Bond order instabilities in a correlated two-dimensional metal
• Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals
• Collective nature of spin excitations in superconducting cuprates probed by resonant inelastic x-ray scattering