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Title: Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity

Abstract

The recent observation of superconductivity in hole-doped NdNiO 2 has generated considerable attention. The similarities and differences between this infinite-layer nickelates and cuprates are still an open question. To address this issue we derive, via-principles calculations, essential facts related to the electronic structure and magnetism of R NiO 2 (R = La , Nd) in comparison to their cuprate analog CaCuO 2. From this detailed comparison, we find that R NiO 2 are promising as cuprate analogs. Besides the much larger d-p energy splitting, and the presence of R 5d states near the Fermi energy in the parent compound, all other electronic-structure parameters seem to be favorable in the context of superconductivity as inferred from the cuprates. In particular, the large value of the longer-range hopping t' and the eg energy splitting are similar to those obtained in cuprates. Doping further acts to increase the cupratelike character of these nickelates by suppressing the self-doping effect of the R 5d bands.

Authors:
;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Arizona State Univ., Tempe, AZ (United States)
OSTI Identifier:
1599522
Alternate Identifier(s):
OSTI ID: 1598266
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Name: Physical Review. X Journal Volume: 10 Journal Issue: 1; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Botana, A. S., and Norman, M. R. Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity. United States: N. p., 2020. Web. doi:10.1103/PhysRevX.10.011024.
Botana, A. S., & Norman, M. R. Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity. United States. doi:10.1103/PhysRevX.10.011024.
Botana, A. S., and Norman, M. R. Tue . "Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity". United States. doi:10.1103/PhysRevX.10.011024.
@article{osti_1599522,
title = {Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity},
author = {Botana, A. S. and Norman, M. R.},
abstractNote = {The recent observation of superconductivity in hole-doped NdNiO2 has generated considerable attention. The similarities and differences between this infinite-layer nickelates and cuprates are still an open question. To address this issue we derive, via-principles calculations, essential facts related to the electronic structure and magnetism of R NiO2 (R = La , Nd) in comparison to their cuprate analog CaCuO2. From this detailed comparison, we find that R NiO2 are promising as cuprate analogs. Besides the much larger d-p energy splitting, and the presence of R 5d states near the Fermi energy in the parent compound, all other electronic-structure parameters seem to be favorable in the context of superconductivity as inferred from the cuprates. In particular, the large value of the longer-range hopping t' and the eg energy splitting are similar to those obtained in cuprates. Doping further acts to increase the cupratelike character of these nickelates by suppressing the self-doping effect of the R 5d bands.},
doi = {10.1103/PhysRevX.10.011024},
journal = {Physical Review. X},
number = 1,
volume = 10,
place = {United States},
year = {2020},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.1103/PhysRevX.10.011024

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