Fermi-surface pockets in magnetic underdoped cuprates from first principles

TL;DR

This study uses advanced first-principles calculations to investigate the Fermi surface in magnetic underdoped cuprates, revealing small hole-like pockets that only partially align with experimental quantum oscillation data, questioning a magnetic origin.

Contribution

It introduces a novel first-principles approach to study magnetic Mott-insulating cuprates and their Fermi surfaces, providing new insights into their electronic structure.

Findings

All phases show small hole-like pockets at nodal points.

Calculated properties only partially match experimental data.

Results challenge the magnetic origin hypothesis of quantum oscillations.

Abstract

Using an innovative first-principles band theory enabling the exploration of Mott-insulating magnetic cuprates, we study the Fermi surface of underdoped Y$_{1-x}$Ca$_x$Ba$_2$Cu$_3$O$_6$ in a selection of magnetically ordered and polaronic states. All phases exhibit qualitatively similar, hole-like nodal-point small pockets. Their properties (area, masses, mass sign) only partially match those extracted from recent quantum-oscillation experiments. Ab initio calculations, therefore, do not straightforwardly support a magnetic origin of quantum oscillations.