Title: Magnetic and f-electron effects in LaNiO2 and NdNiO2 nickelates with cuprate-like $$$$3{d}_{{x}^{2}-{y}^{2}}$$$$ band

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 NdNiO₂, the role of electronic correlations in driving superconductivity, and the possible relationship between the cuprates and the nickelates are still open questions. Here, by comparing LaNiO₂ and NdNiO₂ systematically within a parameter-free, all-electron first-principles density-functional theory framework, we reveal the role of Nd 4f electrons in shaping the ground state of pristine NdNiO₂. Strong similarities are found between the electronic structures of LaNiO₂ and NdNiO₂, except for the effects of the 4f electrons. Hybridization between the Nd 4f and Ni 3d 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 \(3{d}_{{x}^{2}-{y}^{2}}\) band. Our estimated value of the on-site Hubbard U in the nickelates 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. In contrast with the cuprates, NdNiO₂ presents 3D magnetism with competing antiferromagnetic and (interlayer) ferromagnetic exchange, which may explain why themore » T_c is lower in the nickelates.« less

Authors:

Zhang, Ruiqi  ^[1];

• Search DOE PAGES for author "Zhang, Ruiqi"
• Search DOE PAGES for ORCID "0000-0002-7820-6020"

Lane, Christopher  ^[2];

• Search DOE PAGES for author "Lane, Christopher"
• Search DOE PAGES for ORCID "0000-0003-2945-9352"

Singh, Bahadur  ^[3];

• Search DOE PAGES for author "Singh, Bahadur"
• Search DOE PAGES for ORCID "0000-0002-2013-1126"

Nokelainen, Johannes ^[4]; Barbiellini, Bernardo ^[4]; Markiewicz, Robert S. ^[5]; Bansil, Arun  ^[5];

• Search DOE PAGES for author "Bansil, Arun"
• Search DOE PAGES for ORCID "0000-0002-3864-3461"

Sun, Jianwei  ^[1]

• Search DOE PAGES for author "Sun, Jianwei"
• Search DOE PAGES for ORCID "0000-0002-2361-6823"

---

+ Show Author Affiliations

1. Tulane Univ., New Orleans, LA (United States)
2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)
3. Tata Inst. of Fundamental Research, Mumbai (India)
4. LUT Univ., Lappeenranta (Finland); Northeastern Univ., Boston, MA (United States)
5. Northeastern Univ., Boston, MA (United States)

Publication Date:

Mon Jun 07 00:00:00 EDT 2021

Research Org.:

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:

USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:

1822785

Report Number(s):

LA-UR-20-27054
Journal ID: ISSN 2399-3650

Grant/Contract Number:  

89233218CNA000001; SC0012575; SC0019350; FG02-07ER46352; AC02-05CH11231

Resource Type:

Accepted Manuscript

Journal Name:

Communications Physics

Additional Journal Information:

Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2399-3650

Publisher:

Springer Nature

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; density functional theory; electronic properties and materials; superconducting properties and materials