Fermiology of Cuprates from First Principles: From Small Pockets to the Luttinger Fermi surface

TL;DR

This paper uses first-principles calculations to quantitatively describe how the Fermi surface of cuprate superconductors evolves with doping, shedding light on the connection between Fermiology and high-temperature superconductivity.

Contribution

It provides the first ab initio quantum chemical analysis of cuprate Fermi surface evolution, supporting and unifying existing theories.

Findings

Fermi pockets appear around nodal and antinodal regions with doping

Fermi surfaces become well-defined around optimal doping

Results support existing semi-phenomenological theories

Abstract

Fermiology, the shape and size of the Fermi surface, underpins the low-temperature physical properties of a metal. Recent investigations of the Fermi surface of high-Tc superconductors, however, show a most unusual behavior: upon addition of carriers, ``Fermi'' pockets appear around nodal (hole doping) and antinodal (electron doping) regions of the Brillouin zone in the ``pseudogap'' state. With progressive doping, p, these evolve into well-defined Fermi surfaces around optimal doping (p_opt), with no pseudogap. Correspondingly, various physical responses, including d-wave superconductivity, evolve from highly anomalous, up to p_opt, to more conventional beyond. Describing this evolution holds the key to understanding high-temperature superconductivity. Here, we present ab initio quantum chemical results for cuprates, providing a quantitative description of the evolution of the Fermi surface with doping. Our results constitute an ab initio justification for several, hitherto proposed semiphenomenological theories, offering an unified basis for understanding of various, unusual physical responses of doped cuprates.