$f$-electron and magnetic ordering effects in nickelates LaNiO$_2$ and NdNiO$_2$: remarkable role of the cuprate-like $3d_{x^2-y^2}$ band

Ruiqi Zhang; Christopher Lane; Bahadur Singh; Johannes Nokelainen; Bernardo Barbiellini; Robert S. Markiewicz; Arun Bansil; Jianwei Sun

doi:10.1038/s42005-021-00621-4

paper

$f$ -electron and magnetic ordering effects in nickelates LaNiO $_{2}$ and NdNiO $_{2}$ : remarkable role of the cuprate-like $3 d_{x^{2} - y^{2}}$ band

arXiv:2009.05816 · doi:10.1038/s42005-021-00621-4

Abstract

Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO $_{2}$ , the role of electronic correlations in driving superconductivity, and the possible relationship betweeen the cuprates and the nickelates are still open questions. Here, by comparing LaNiO $_{2}$ and NdNiO $_{2}$ systematically within a parameter-free density functional framework, all-electron first-principles framework, we reveal the role Nd 4 $f$ electrons in shaping the ground state of pristine NdNiO $_{2}$ . Strong similarities are found between the electronic structures of LaNiO $_{2}$ and NdNiO $_{2}$ , except for the effects of the 4 $f$ -electrons. Hybridization between the Nd 4 $f$ and Ni 3 $d$ orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni $d_{x 2 - y 2}$ band, so that the ground state in LaNiO $_{2}$ and NdNiO $_{2}$ turns out to be striking similarity to that of the cuprates. The $d - p$ band-splitting is found to be much larger while the intralayer 3 $d$ ion-exchange coupling is smaller in the nickelates compared to the cuprates. Our estimated value of the on-site Hubbard $U$ is similar to that in the cuprates, but the value of the Hund's coupling $J_{H}$ is found to be sensitive to the Nd magnetic moment. The exchange coupling $J$ in NdNiO $_{2}$ is only half as large as in the curpates, which may explain why $T_{c}$ in the nickelates is half as large as the cuprates.

10 pages, 8 figures

$f$ -electron and magnetic ordering effects in nickelates LaNiO $_{2}$ and NdNiO $_{2}$ : remarkable role of the cuprate-like $3 d_{x^{2} - y^{2}}$ band

Abstract

References in corpus (14)

Cited by in corpus (36)

f-electron and magnetic ordering effects in nickelates LaNiO2​ and NdNiO2​: remarkable role of the cuprate-like 3dx2−y2​ band

Abstract

References in corpus (14)

Cited by in corpus (36)

$f$ -electron and magnetic ordering effects in nickelates LaNiO $_{2}$ and NdNiO $_{2}$ : remarkable role of the cuprate-like $3 d_{x^{2} - y^{2}}$ band