Pressure and strain effects on the $\text{ab initio}$ $GW$ electronic structure of La${}_3$Ni${}_2$O${}_7$

Abstract

The recent discovery of superconductivity in La${}_3$Ni${}_2$O${}_7$ at a critical temperature above 80~K points to a non-conventional pairing mechanism in nickelates as in cuprates, possibly due to electronic correlations. We have calculated from first principles the electronic structure of La${}_3$Ni${}_2$O${}_7$ 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 $\beta$ plus a nickelate-specific cylinder $\alpha$, both from Ni $e_g$ orbitals, with a non-negligible drop in the quasiparticle weight and an effective 1D character. This topology results from a delicate balance between the Ni-3$d_{z^2}$ hole pocket $\gamma$, which is suppressed by correlations, and an emerging La-5$d_{x^2-y^2}$ 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 La${}_3$Ni${}_2$O${}_7$ is already correctly described from ab initio and in agreement with the experiment without the need to introduce Hubbard $U$ adjustable parameters or to invoke a strongly correlated physics.

19 pages, 19 figures 2 tables