Francesco Petocchi^1*, Viktor Christiansson^1*, Fredrik Nilsson², Ferdi Aryasetiawan², Philipp Werner^1*

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

2 Department of Physics, Division of Mathematical Physics, Lund University, Professorsgatan 1, 223 63 Lund, Sweden

* Corresponding authors emails: francesco.petocchi@unifr.ch, Viktor.Christiansson@unifr.ch, philipp.werner@unifr.ch

DOI10.24435/materialscloud:h0-kn [version v1]

Publication date: Jan 27, 2021

How to cite this record

Francesco Petocchi, Viktor Christiansson, Fredrik Nilsson, Ferdi Aryasetiawan, Philipp Werner, Normal State of Nd_(1-x)Sr_xNiO2 from Self-Consistent GW+EDMFT, Materials Cloud Archive 2021.24 (2021), https://doi.org/10.24435/materialscloud:h0-kn

Description

Superconductivity with a remarkably high Tc has recently been observed in hole-doped NdNiO2, a material that shares similarities with the high-Tc cuprates. This discovery promises new insights into the mechanism of unconventional superconductivity, but at the modeling level, there are fundamental issues that need to be resolved. While it is generally agreed that the low-energy properties of cuprates can, to a large extent, be captured by a single-band model, there has been a controversy in the recent literature about the importance of a multiband description of the nickelates. Here, we use a multisite extension of the recently developed GW+EDMFT method, which is free of adjustable parameters, to self-consistently compute the interaction parameters and electronic structure of hole-doped NdNiO2. This full ab initio simulation demonstrates the importance of a multiorbital description, even for the undoped compound, and it produces results for the resistivity and Hall conductance in qualitative agreement with experiment.

Materials Cloud sections using this data

Files

File name	Size	Description
Archive.zip MD5md5:c4849d424117579f87c40d0d771f7b23	321.1 MiB	Data (.txt) used to produce all the figures published within the manuscript.
README.txt MD5md5:95808c3294b044d98761b573223da266	616 Bytes	Description of the Archive.zip content.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

GW+EDMFT Correlated Oxides Dynamical Mean Field Theory MARVEL/DD5 ERC