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

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.

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Cited by in corpus (5)

• The doping-driven evolution of the superconducting state of a doped Mott insulator: a key for the high temperature superconductivity
• Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods
• Correlated electrons in Fe-As compounds: a quantum chemical perspective
• Quantum chemical insights into hexaboride electronic structures: correlations within the boron $p$-orbital subsystem
• Non-linear Hall resistivity in overdoped Pr${}_{1.82}$Ce${}_{0.18}$CuO${}_{4+\delta }$ electron-doped cuprate