We employ a density-functional theory plus dynamical mean-field theory framework to investigate the correlated electronic structure of the alternating single-layer trilayer (1313) polymorph of La3Ni2O7 under pressure. At ambient pressure, the single-layer is in a Mott insulating regime and the low-energy physics is dominated by the trilayer block. Under pressure, the gap in the single-layer block closes due to orbital-selective physics, enabling charge transfer into the trilayer block. This change in effective doping of the trilayer block is likely linked to the higher Tc obtained in La3Ni2O7-1313 (∼ 80 K) when compared to the nominal trilayer La4Ni3O10 (∼ 30 K). We conclude that correlation-driven layer differentiation is crucial in the La3Ni2O7-1313 polymorph and that its low-energy physics aligns closely with the trilayer La4Ni3O10 compound (in spite of the apparent differences in nominal filling) rather than with the conventional bilayer La3Ni2O7.
@article{arxiv.2404.19089,
title = {Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La$_{3}$Ni$_{2}$O$_{7}$ polymorph},
author = {Harrison LaBollita and Soumen Bag and Jesse Kapeghian and Antia S. Botana},
journal= {arXiv preprint arXiv:2404.19089},
year = {2024}
}