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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• Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods
• Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials
• Lifshitz quantum phase transitions and Fermi surface transformation with hole doping in high-$T_c$ superconductors
• A computational approach to a doped antiferromagnet: correlations between two spin-polarons in the lightly doped CuO${}_2$ plane
• From underdoped to overdoped cuprates: two quantum phase transitions
• Correlated electrons in Fe-As compounds: a quantum chemical perspective
• Extremely Correlated Fermi Liquids: Self consistent solution of the second order theory
• Doping dependence of charge order in electron-doped cuprate superconductors
• Correlation-induced corrections to the band structure of boron nitride: a wave-function-based approach
• Cuprates, Manganites, and Cobaltites: Multielectron Approach to the Band Structure
• Theory of the Lightly Doped Mott Insulator
• Quantum chemical insights into hexaboride electronic structures: correlations within the boron $p$-orbital subsystem
• Determining the in-plane Fermi surface topology in underdoped high Tc superconductors using angle-dependent magnetic quantum oscillations
• Non-linear Hall resistivity in overdoped Pr${}_{1.82}$Ce${}_{0.18}$CuO${}_{4+\delta }$ electron-doped cuprate