Abstract
We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, Nd1-xSrxNiO2, using density functional theory plus dynamical mean-field theory calculations. Starting with the multiorbital compound SrNiO2, our calculations show that despite large charge-carrier doping from SrNiO2 to LaNiO2, the Ni-3d total occupancy is barely changed due to the decreased hybridization with the occupied oxygen-2p states and increased hybridization with the unoccupied La-5d states. Thus, using SrNiO2 as a reference, La1-xSrxNiO2 is naturally and conclusively found to be a multiorbital electronic system with characteristic Hund's metal behaviors, such as metallicity, the importance of high-spin configurations, tendency towards orbital differentiation, and the absence of magnetism in regimes which are ordered according to static mean-field theories. Our results are in good agreement with the existing spectroscopic studies and make an essential step towards an understanding of the electronic structures of Nd1-xSrxNiO2.
| Original language | English |
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| Article number | 161118 |
| Journal | Physical Review B |
| Volume | 102 |
| Issue number | 16 |
| DOIs | |
| State | Published - Oct 29 2020 |
Funding
Acknowledgments. We thank Kristjan Haule and Sangkook Choi for very helpful discussions. Y.W., C.K., and G.K. were supported by the US Department of Energy, Office of Science, Basic Energy Sciences as a part of the Computational Materials Science Program through the Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy. H.M. was sponsored by the Laboratory Directed Research and Development Program of ORNL, managed by UT-Battelle, LLC, for the US Department of Energy.
| Funders | Funder number |
|---|---|
| ORNL Laboratory Research and Development Program | |
| U.S. Department of Energy | |
| Office of Science | |
| Basic Energy Sciences |