Ruslan Mushkaev^1*, Francesco Petocchi², Viktor Christiansson¹, Philipp Werner¹

1 Department of Physics, University of Fribourg, 1700, Fribourg, Switzerland

2 Department of Quantum Matter Physics, University of Geneva, Geneva 4, Switzerland

* Corresponding authors emails: ruslan.mushkaev@unifr.ch

DOI10.24435/materialscloud:9b-5n [version v1]

Publication date: Jan 07, 2025

How to cite this record

Ruslan Mushkaev, Francesco Petocchi, Viktor Christiansson, Philipp Werner, Internal consistency of multi-tier GW+EDMFT, Materials Cloud Archive 2025.1 (2025), https://doi.org/10.24435/materialscloud:9b-5n

Description

The multi-tier GW+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for describing low-energy and strongly correlated physics. In this study, we test the consistency of the multi-tier description by considering different low-energy windows for a series of cubic SrXO₃ (X = V, Cr, Mn) perovskites. Specifically, we compare the 3-orbital t_2g model, the 5-orbital t_2g + e_g model, the 12-orbital t_2g + O_p model, and (in the case of SrVO₃) the 14-orbital t_2g + e_g + O_p model and compare the results to available photoemission and X-ray absorption measurements. The multi-tier method yields consistent results for the t_2g and t_2g + e_g low-energy windows, while the models with O_p states produce stronger correlation effects and mostly agree well with experiment, especially in the unoccupied part of the spectrum. We also discuss the consistency between the fermionic and bosonic spectral functions and the physical origin of satellite features, and present momentum-resolved charge susceptibilities.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:bc57a52a77d0a6e69c235cc603e4fab6	2.8 KiB	Lists the plotting scripts and their output.
srxo3_mat_cloud.tar.gz MD5md5:92834b8700323e0e81a64e4d548c0a7a	748.7 MiB	Contains all the raw data and plotting scripts necessary to plot all the main and supplemental figures in the publication.

License

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External references

Keywords

DMFT GW ab initio perovskite GW+EDMFT EDMFT