DFT+DMFT study of correlated electronic structure in the monolayer-trilayer phase of La$_3$Ni$_2$O$_7$

TL;DR

This study uses DFT+DMFT calculations to explore the electronic structure of the monolayer-trilayer phase of La$_3$Ni$_2$O$_7$, revealing multiorbital correlations, orbital-selective Mott behavior, and a pressure-induced Lifshitz transition.

Contribution

First systematic DFT+DMFT investigation of the monolayer-trilayer La$_3$Ni$_2$O$_7$, highlighting orbital-selective Mott behavior and electronic correlations relevant for nickelate superconductors.

Findings

ML Ni-3$d_{z^2}$ orbital exhibits Mott behavior

Orbital-selective Mott behavior observed in ML phase

Pressure induces Lifshitz transition with a band crossing the Fermi level

Abstract

By preforming DFT+DMFT calculations, we systematically investigate the correlated electronic structure in the newly discovered monolayer-trilayer (ML-TL) phase of La$_3$Ni$_2$O$_7$ (1313-La327). Our calculated Fermi surfaces are in good agreement with the result of angle-resolved photoemission spectroscopy. We find that 1313-La327 is a multiorbital correlated metal. An orbital-selective Mott behavior is found in ML in our zero- and finite-temperature calculations. The ML Ni-3$d_{z^2}$ orbital exhibits a Mott behavior, while the ML Ni-3$d_{x^2-y^2}$ orbital is metallic due to self-doping. We also find a large static local spin susceptibility of ML Ni, suggesting that there is large spin fluctuation in 1313-La327. The TL Ni-$e_g$ orbitals possess similar electronic correlation to those in La$_4$Ni$_3$O$_{10}$. The $e_g$ orbitals of the outer-layer Ni in TL show non-Fermi liquid behaviors. Besides, large weight of high-spin states are found in TL-outer Ni and ML Ni, implying Hundness. Under 16 GPa, a Lifshitz transition is revealed by our calculations and a La-related band crosses the Fermi level. Our work provides a theoretical reference for studying other potential mixed-stacked nickelate superconductors.