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Pressure and strain effects on the ab initio GW electronic structure of La3Ni2O7

Jean-Baptiste de Vaulx1, Quintin N. Meier1, Pierre Toulemonde1, Andrés Cano1, and Valerio Olevano1,2

Phys. Rev. B 112, 085143 – Published 25 August, 2025

DOI: https://doi.org/10.1103/q5ym-hf5k

Abstract

The recent discovery of superconductivity in La3Ni2O7 at a critical temperature above 80 K points to a nonconventional pairing mechanism in nickelates as in cuprates, possibly due to electronic correlations. We have calculated from first principles the electronic structure of La3Ni2O7 under the effect of pressure and epitaxial strain including correlations by the GW approximation to the many-body self-energy. We find that the Fermi surface is composed of a characteristic cuprate-shape sheet β plus a nickelate-specific cylinder α, both from Ni eg orbitals, with a nonnegligible drop in the quasiparticle weight and an effective 1D character. This topology results from a delicate balance between the Ni-3dz2 hole pocket γ, which is suppressed by correlations, and an emerging La-5dx2−y2 electron pocket induced by both correlation and pressure/strain effects and whose role at low energy has been neglected so far. Unlike cuprates, the electronic structure of La3Ni2O7 is already correctly described from ab initio and in agreement with the experiment without the need to introduce adjustable parameters.

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