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Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La$_{3}$Ni$_{2}$O$_{7}$ polymorph
Harrison LaBollita, Soumen Bag, Jesse Kapeghian, Antia S. Botana
https://arxiv.org/abs/2404.19089

Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La$_{3}$Ni$_{2}$O$_{7}$ polymorph
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 La$_3$Ni$_2$O$_7$ under pressure. We find that La$_3$Ni$_2$O$_7$-1313 exhibits electronically distinct layers in terms of their correlations. 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 single-layer…