Electronic structure of LaNiO${}_2$ and CaCuO${}_2$ from self consistent vertex corrected GW approach

Abstract

Electronic structure of one of the nickelates (LaNiO${}_2$) and one of the cuprates (CaCuO${}_2$) is studied with three self consistent GW-based methods: scGW, sc(GW+Vertex), and quasiparticle self-consistent GW. Low energy features obtained in our study are in many respects similar to the features reported in previous DFT+DMFT studies. Consistent with the DFT+DMFT conclusion, we find LaNiO${}_2$ as more correlated than CaCuO${}_2$. However, correlation effects included in our study change the DFT Fermi surface near the $\Gamma$ point differently than it was reported in the DMFT studies. Features which are a few electron-volts away from the Fermi level are broader in our calculations than in the DFT+DMFT which reflects the differences between the DFT and the GW methods. Our results are in qualitative agreement with previous G0W0 results, but the self-consistency brings in the quantitative differences. Generally, correlation effects are found to be sufficiently weak in both materials which allows one to use totally ab-initio diagrammatic approaches like sc(GW+Vertex) and to avoid the methods with adjustable parameters (DFT+U or DFT+DMFT). However, the possibility of some strong correlations at low energy which cannot be captured by perturbative methods cannot be completely excluded. For instance, differences in the Fermi surface should be resolved: experimental studies are necessary.

arXiv comment11 pages, 10 figures

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• libdlr: Efficient imaginary time calculations using the discrete Lehmann representation
• Full versus quasi-particle self consistency in vertex corrected GW approaches
• A fast time domain solver for the equilibrium Dyson equation
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• Electronic structure of van der Waals ferromagnet CrI${}_3$ from self consistent vertex corrected GW approaches
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