We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, Nd1−xSrxNiO2. Using SrNiO2 as a reference, we find that Nd1−xSrxNiO2 is a multi-orbital 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. In addition, our DFT+DMFT calculations with exact double counting scheme 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. Our results are in good agreement with the existing resonant inelastic x-ray scattering measurements and pave the way to understand the pairing mechanism of Nd1−xSrxNiO2.
@article{arxiv.2006.15305,
title = {Hund's metal physics: from SrNiO$_2$ to NdNiO$_2$},
author = {Y. Wang and C. -J. Kang and H. Miao and G. Kotliar},
journal= {arXiv preprint arXiv:2006.15305},
year = {2020}
}
Comments
8 pages of main text plus 2 pages of supplemental material and 6 figures