Abstract
Superconductivity with a remarkably high has recently been observed in hole-doped , a material that shares similarities with the high- 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 method, which is free of adjustable parameters, to self-consistently compute the interaction parameters and electronic structure of hole-doped . 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.
- Received 15 June 2020
- Revised 3 September 2020
- Accepted 12 October 2020
DOI:https://doi.org/10.1103/PhysRevX.10.041047
Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.
Published by the American Physical Society
Physics Subject Headings (PhySH)
Popular Summary
The recent discovery of superconductivity in a nickel oxide material is one the most exciting recent developments in condensed-matter physics. These systems share many similarities with the widely studied copper oxide (or cuprate) superconductors, but also differ in potentially important ways. Clarifying the differences between the minimal models that capture the essential physics in these two compounds may shed light on the phenomenon of unconventional, high-temperature superconductivity. To that end, we employ computational machinery that allows us to predict, from first principles, the electronic structure of these materials without adjustable parameters.
While it is widely believed that the physics of cuprate superconductors can be captured by one-orbital models populated by a single electron, there has been a lot of controversy in the recent literature on how many orbitals are needed for a proper description of nickel-based superconductors. We resolve this issue by means of fully self-consistent parameter-free simulations that account for screening and correlation effects. This approach allows us to show that a multiorbital treatment is required to address the electronic structure of nickel oxide superconductors.
Our study not only settles the issue of single-orbital versus multiorbital models but also demonstrates that our method can correctly reproduce recently published experimental data for conductivities in nickel oxide superconductors.